2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

C18H16Cl2N2OS — CID 4189295

IUPAC2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
SMILESCCC1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1
InChIInChI=1S/C18H16Cl2N2OS/c1-2-10-3-5-12-14(9-21)18(24-16(12)7-10)22-17(23)13-6-4-11(19)8-15(13)20/h4,6,8,10H,2-3,5,7H2,1H3,(H,22,23)
InChIKeyKMQKIHDDVVORGE-UHFFFAOYSA-N
MW379.31 g/mol
LogP5.69
Rot. Bonds3

About 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (PubChem CID 4189295) has the molecular formula C18H16Cl2N2OS and a molecular weight of 379.31 g/mol. Its IUPAC name is 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
PubChem CID4189295
Molecular FormulaC18H16Cl2N2OS
Molecular Weight379.31 g/mol
Exact Mass378.04
IUPAC Name2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
SMILESCCC1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1
InChIInChI=1S/C18H16Cl2N2OS/c1-2-10-3-5-12-14(9-21)18(24-16(12)7-10)22-17(23)13-6-4-11(19)8-15(13)20/h4,6,8,10H,2-3,5,7H2,1H3,(H,22,23)
InChIKeyKMQKIHDDVVORGE-UHFFFAOYSA-N
XLogP5.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.31
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide with MolForge

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Related Compounds

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
CID 3276760
4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide
CID 3624900
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40584733
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dimethoxybenzamide
CID 4161377
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 7027145
(E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 6297972
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 7026922
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4591116
2,4-dichloro-N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
CID 7136101
3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3596266

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The IUPAC name of 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (CID 4189295) is 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is CCC1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C#N)C1.
What is the InChIKey of 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The InChIKey is KMQKIHDDVVORGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2OS/c1-2-10-3-5-12-14(9-21)18(24-16(12)7-10)22-17(23)13-6-4-11(19)8-15(13)20/h4,6,8,10H,2-3,5,7H2,1H3,(H,22,23).
What are the key properties of 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide has a molecular weight of 379.31 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is sourced from PubChem (CID 4189295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).