2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide

C35H32ClN3O2S — CID 4302937

IUPAC2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)c3ccccc3n2)cc1
InChIInChI=1S/C35H32ClN3O2S/c1-35(2,3)22-14-12-21(13-15-22)29-20-27(25-8-4-6-10-28(25)38-29)32(40)39-34-31(26-9-5-7-11-30(26)42-34)33(41)37-24-18-16-23(36)17-19-24/h4,6,8,10,12-20H,5,7,9,11H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyNOUZCKFFCNYAIF-UHFFFAOYSA-N
MW594.18 g/mol
LogP9.30
Rot. Bonds5

About 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide

2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide (PubChem CID 4302937) has the molecular formula C35H32ClN3O2S and a molecular weight of 594.18 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
PubChem CID4302937
Molecular FormulaC35H32ClN3O2S
Molecular Weight594.18 g/mol
Exact Mass593.19
IUPAC Name2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)c3ccccc3n2)cc1
InChIInChI=1S/C35H32ClN3O2S/c1-35(2,3)22-14-12-21(13-15-22)29-20-27(25-8-4-6-10-28(25)38-29)32(40)39-34-31(26-9-5-7-11-30(26)42-34)33(41)37-24-18-16-23(36)17-19-24/h4,6,8,10,12-20H,5,7,9,11H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyNOUZCKFFCNYAIF-UHFFFAOYSA-N
XLogP9.30
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.18
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
CID 5222667
propyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4999711
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5061113
methyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3349826
2-[(2-phenylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2380625
propan-2-yl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4161098
N-[3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 2221057
methyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3468978
propyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3593801
N-(4-carbamoylphenyl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 1222709
N-(4-chlorophenyl)-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3131336

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide (CID 4302937) is 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide is CC(C)(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide?
The InChIKey is NOUZCKFFCNYAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O2S/c1-35(2,3)22-14-12-21(13-15-22)29-20-27(25-8-4-6-10-28(25)38-29)32(40)39-34-31(26-9-5-7-11-30(26)42-34)33(41)37-24-18-16-23(36)17-19-24/h4,6,8,10,12-20H,5,7,9,11H2,1-3H3,(H,37,41)(H,39,40).
What are the key properties of 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide?
2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide has a molecular weight of 594.18 g/mol, XLogP of 9.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 4302937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).