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Levosemotiadil

CAT: 0127-BUP02229-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02229-02Size:10 mg
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CAS Number
116476-16-5
Synonyms
SD 3212, SA 3212
Purity
=98%
Smiles
O(CCCN(CCOC=1C=C2C(=CC1)OCO2)C)C3=C(C=C(OC)C=C3)[C@@H]4SC=5C(N(C)C4=O)=CC=CC5

Chemical Information

Levosemotiadil

Levosemotiadil is a small molecule drug. The usage of the INN stem '-dil' in the name indicates that Levosemotiadil is a vasodilator. Levosemotiadil has a monoisotopic molecular weight of 536.2 Da.

CAS Number116476-16-5
PubChem CID9852564
IUPAC Name(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
Molecular FormulaC29H32N2O6S
Molecular Weight536.6
XLogP5.1
Topological Polar Surface Area95
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity761
SMILES
CN1C2=CC=CC=C2S[C@H](C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3/t28-/m0/s1
InChIKey
RKXVEXUAWGRFNP-NDEPHWFRSA-N
Chemical Structure
2D Structure
2D structure of Levosemotiadil
CAS: 116476-16-5
CID: 9852564
Formula: C29H32N2O6S
MW: 536.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.6
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass536.19810792
Monoisotopic Mass536.19810792
Topological Polar Surface Area95 Ų
Heavy Atom Count38
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M34095-01Levosemotiadil

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