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

C18H16ClN3OS — CID 68611412

IUPAC3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide
SMILESCc1cccc(C=CC(=O)Nc2sc3c(c2C#N)CCNC3)c1Cl
InChIInChI=1S/C18H16ClN3OS/c1-11-3-2-4-12(17(11)19)5-6-16(23)22-18-14(9-20)13-7-8-21-10-15(13)24-18/h2-6,21H,7-8,10H2,1H3,(H,22,23)
InChIKeyFCAQMYVUENIRJD-UHFFFAOYSA-N
MW357.87 g/mol
LogP3.88
Rot. Bonds3

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

3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide (PubChem CID 68611412) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide
PubChem CID68611412
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide
SMILESCc1cccc(C=CC(=O)Nc2sc3c(c2C#N)CCNC3)c1Cl
InChIInChI=1S/C18H16ClN3OS/c1-11-3-2-4-12(17(11)19)5-6-16(23)22-18-14(9-20)13-7-8-21-10-15(13)24-18/h2-6,21H,7-8,10H2,1H3,(H,22,23)
InChIKeyFCAQMYVUENIRJD-UHFFFAOYSA-N
XLogP3.88
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 68611951
(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide
CID 68636696
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylbenzamide
CID 43430839
3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112075
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
CID 68636771
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
CID 68636774
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-fluorobenzamide
CID 43430836
3-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)propanamide
CID 68634738
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609601
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4668972
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99140695
(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
CID 66942424

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide (CID 68611412) is 3-(2-chloro-3-methylphenyl)-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-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide is Cc1cccc(C=CC(=O)Nc2sc3c(c2C#N)CCNC3)c1Cl.
What is the InChIKey of 3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide?
The InChIKey is FCAQMYVUENIRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-11-3-2-4-12(17(11)19)5-6-16(23)22-18-14(9-20)13-7-8-21-10-15(13)24-18/h2-6,21H,7-8,10H2,1H3,(H,22,23).
What are the key properties of 3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide?
3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide has a molecular weight of 357.87 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide is sourced from PubChem (CID 68611412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).