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MCU-i11

CAT: 0607-BA7988-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7988-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
902903-59-7
Form
A solid
Molecular Formula
C28H28N4O5S
Molecular Weight
532.61
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

2-(7-acetyl-3-benzyl-2,4-dioxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-1(2H)-yl)-N-(4-ethoxyphenyl)acetamide
CAS Number902903-59-7
PubChem CID16010455
IUPAC Name2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(4-ethoxyphenyl)acetamide
Molecular FormulaC28H28N4O5S
Molecular Weight532.6
XLogP2.9
Topological Polar Surface Area128
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity904
SMILES
CCOC1=CC=C(C=C1)NC(=O)CN2C3=C(C4=C(S3)CN(CC4)C(=O)C)C(=O)N(C2=O)CC5=CC=CC=C5
InChI
InChI=1S/C28H28N4O5S/c1-3-37-21-11-9-20(10-12-21)29-24(34)17-32-27-25(22-13-14-30(18(2)33)16-23(22)38-27)26(35)31(28(32)36)15-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,29,34)
InChIKey
YKJDMJLUMXISKF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(7-acetyl-3-benzyl-2,4-dioxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-1(2H)-yl)-N-(4-ethoxyphenyl)acetamide
CAS: 902903-59-7
CID: 16010455
Formula: C28H28N4O5S
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass532.17804118
Monoisotopic Mass532.17804118
Topological Polar Surface Area128 Ų
Heavy Atom Count38
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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