2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide

C28H24ClN3OS — CID 3657111

IUPAC2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4)nc4ccccc34)c2C#N)C1
InChIInChI=1S/C28H24ClN3OS/c1-3-17-8-13-20-22(15-30)28(34-24(20)14-17)32-27(33)25-16(2)26(18-9-11-19(29)12-10-18)31-23-7-5-4-6-21(23)25/h4-7,9-12,17H,3,8,13-14H2,1-2H3,(H,32,33)
InChIKeyFBBJPXAXVGSTSV-UHFFFAOYSA-N
MW486.04 g/mol
LogP7.56
Rot. Bonds4

About 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide

2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide (PubChem CID 3657111) has the molecular formula C28H24ClN3OS and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide
PubChem CID3657111
Molecular FormulaC28H24ClN3OS
Molecular Weight486.04 g/mol
Exact Mass485.13
IUPAC Name2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide
SMILESCCC1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4)nc4ccccc34)c2C#N)C1
InChIInChI=1S/C28H24ClN3OS/c1-3-17-8-13-20-22(15-30)28(34-24(20)14-17)32-27(33)25-16(2)26(18-9-11-19(29)12-10-18)31-23-7-5-4-6-21(23)25/h4-7,9-12,17H,3,8,13-14H2,1-2H3,(H,32,33)
InChIKeyFBBJPXAXVGSTSV-UHFFFAOYSA-N
XLogP7.56
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5081023
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3490235
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3366554
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
CID 2259532
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 5162011
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
CID 3276760
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
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3256280
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 5111931
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4189295
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 5189913

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide (CID 3657111) is 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4)nc4ccccc34)c2C#N)C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide?
The InChIKey is FBBJPXAXVGSTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3OS/c1-3-17-8-13-20-22(15-30)28(34-24(20)14-17)32-27(33)25-16(2)26(18-9-11-19(29)12-10-18)31-23-7-5-4-6-21(23)25/h4-7,9-12,17H,3,8,13-14H2,1-2H3,(H,32,33).
What are the key properties of 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide has a molecular weight of 486.04 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 3657111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).