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

C31H33N3O2S — CID 4256201

IUPACN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc4c(c3C(N)=O)CCC(C(C)(C)C)C4)c2C)cc1
InChIInChI=1S/C31H33N3O2S/c1-17-10-12-19(13-11-17)27-18(2)25(21-8-6-7-9-23(21)33-27)29(36)34-30-26(28(32)35)22-15-14-20(31(3,4)5)16-24(22)37-30/h6-13,20H,14-16H2,1-5H3,(H2,32,35)(H,34,36)
InChIKeySNAKWLSVBXMSIH-UHFFFAOYSA-N
MW511.69 g/mol
LogP7.08
Rot. Bonds4

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

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 4256201) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID4256201
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)Nc3sc4c(c3C(N)=O)CCC(C(C)(C)C)C4)c2C)cc1
InChIInChI=1S/C31H33N3O2S/c1-17-10-12-19(13-11-17)27-18(2)25(21-8-6-7-9-23(21)33-27)29(36)34-30-26(28(32)35)22-15-14-20(31(3,4)5)16-24(22)37-30/h6-13,20H,14-16H2,1-5H3,(H2,32,35)(H,34,36)
InChIKeySNAKWLSVBXMSIH-UHFFFAOYSA-N
XLogP7.08
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (6S)-6-tert-butyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163262
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-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 28924773
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 5189913
methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595063
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-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
CID 2259532
6-tert-butyl-2-[(2,2-diphenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3514984
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4054469
(6S)-6-tert-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860953
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3366554

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of 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) is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-carbamoyl-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)=O)CCC(C(C)(C)C)C4)c2C)cc1.
What is the InChIKey of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is SNAKWLSVBXMSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-17-10-12-19(13-11-17)27-18(2)25(21-8-6-7-9-23(21)33-27)29(36)34-30-26(28(32)35)22-15-14-20(31(3,4)5)16-24(22)37-30/h6-13,20H,14-16H2,1-5H3,(H2,32,35)(H,34,36).
What are the key properties of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 511.69 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4256201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).