CIA-1 (Free base)

CAT: 0127-BUP00857-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00857-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

452087-38-6

Synonyms

CIA-1 (Free base)

Purity

=98%

Smiles

N(CCC1=CC(OC)=C(OC)C=C1)C2=C3C(SC(C)=C3)=NC=N2

Chemical Information

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine

CAS Number	452087-38-6
PubChem CID	2229408
IUPAC Name	N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
Molecular Formula	C17H19N3O2S
Molecular Weight	329.4
XLogP	4.2
Topological Polar Surface Area	84.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	374

SMILES

CC1=CC2=C(N=CN=C2S1)NCCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C17H19N3O2S/c1-11-8-13-16(19-10-20-17(13)23-11)18-7-6-12-4-5-14(21-2)15(9-12)22-3/h4-5,8-10H,6-7H2,1-3H3,(H,18,19,20)

InChIKey

CRLNCEZRMMLCIH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 452087-38-6

CID: 2229408

Formula: C17H19N3O2S

MW: 329.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	329.4
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	329.11979803
Monoisotopic Mass	329.11979803
Topological Polar Surface Area	84.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	374
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes