N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

C27H23N3OS — CID 3366554

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C)cc1
InChIInChI=1S/C27H23N3OS/c1-16-11-13-18(14-12-16)25-17(2)24(20-8-3-5-9-22(20)29-25)26(31)30-27-21(15-28)19-7-4-6-10-23(19)32-27/h3,5,8-9,11-14H,4,6-7,10H2,1-2H3,(H,30,31)
InChIKeyJFXVBHNZWUMSMB-UHFFFAOYSA-N
MW437.57 g/mol
LogP6.58
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 3366554) has the molecular formula C27H23N3OS and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID3366554
Molecular FormulaC27H23N3OS
Molecular Weight437.57 g/mol
Exact Mass437.16
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C)cc1
InChIInChI=1S/C27H23N3OS/c1-16-11-13-18(14-12-16)25-17(2)24(20-8-3-5-9-22(20)29-25)26(31)30-27-21(15-28)19-7-4-6-10-23(19)32-27/h3,5,8-9,11-14H,4,6-7,10H2,1-2H3,(H,30,31)
InChIKeyJFXVBHNZWUMSMB-UHFFFAOYSA-N
XLogP6.58
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide with MolForge

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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-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 5189913
2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide
CID 3657111
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456
ethyl 2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3457041
propan-2-yl 4-cyano-3-methyl-5-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 3356938
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4605668
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 55333438
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 55605045
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4256201
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (CID 3366554) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C)cc1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is JFXVBHNZWUMSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3OS/c1-16-11-13-18(14-12-16)25-17(2)24(20-8-3-5-9-22(20)29-25)26(31)30-27-21(15-28)19-7-4-6-10-23(19)32-27/h3,5,8-9,11-14H,4,6-7,10H2,1-2H3,(H,30,31).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3366554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).