3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide

C17H14ClN3OS — CID 68609167

IUPAC3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide
SMILESN#Cc1c(NC(=O)C=Cc2ccccc2Cl)sc2c1CCNC2
InChIInChI=1S/C17H14ClN3OS/c18-14-4-2-1-3-11(14)5-6-16(22)21-17-13(9-19)12-7-8-20-10-15(12)23-17/h1-6,20H,7-8,10H2,(H,21,22)
InChIKeyRAWLXFMTGNRODJ-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.57
Rot. Bonds3

About 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide

3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide (PubChem CID 68609167) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide
PubChem CID68609167
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide
SMILESN#Cc1c(NC(=O)C=Cc2ccccc2Cl)sc2c1CCNC2
InChIInChI=1S/C17H14ClN3OS/c18-14-4-2-1-3-11(14)5-6-16(22)21-17-13(9-19)12-7-8-20-10-15(12)23-17/h1-6,20H,7-8,10H2,(H,21,22)
InChIKeyRAWLXFMTGNRODJ-UHFFFAOYSA-N
XLogP3.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide (CID 68609167) is 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide is N#Cc1c(NC(=O)C=Cc2ccccc2Cl)sc2c1CCNC2.
What is the InChIKey of 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide?
The InChIKey is RAWLXFMTGNRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-14-4-2-1-3-11(14)5-6-16(22)21-17-13(9-19)12-7-8-20-10-15(12)23-17/h1-6,20H,7-8,10H2,(H,21,22).
What are the key properties of 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide?
3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide has a molecular weight of 343.84 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide is sourced from PubChem (CID 68609167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).