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

C31H33N3O4S — CID 4054469

IUPACN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C(C)(C)C)C4)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C31H33N3O4S/c1-31(2,3)17-10-12-21-26(14-17)39-30(27(21)28(32)35)34-29(36)22-16-24(33-23-9-7-6-8-19(22)23)20-13-11-18(37-4)15-25(20)38-5/h6-9,11,13,15-17H,10,12,14H2,1-5H3,(H2,32,35)(H,34,36)
InChIKeyLQXCEJMNAYFDOM-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.48
Rot. Bonds6

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

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 4054469) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID4054469
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC NameN-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C(C)(C)C)C4)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C31H33N3O4S/c1-31(2,3)17-10-12-21-26(14-17)39-30(27(21)28(32)35)34-29(36)22-16-24(33-23-9-7-6-8-19(22)23)20-13-11-18(37-4)15-25(20)38-5/h6-9,11,13,15-17H,10,12,14H2,1-5H3,(H2,32,35)(H,34,36)
InChIKeyLQXCEJMNAYFDOM-UHFFFAOYSA-N
XLogP6.48
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3283675
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221090
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2862494
methyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3263320
methyl 6-tert-butyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188526
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 28924773
ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4606689
ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4621648
methyl 6-tert-butyl-2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991577
N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide
CID 3441298
propyl 2-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4578167
6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 84563509

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 4054469) is N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C(C)(C)C)C4)c3ccccc3n2)c(OC)c1.
What is the InChIKey of N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is LQXCEJMNAYFDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-31(2,3)17-10-12-21-26(14-17)39-30(27(21)28(32)35)34-29(36)22-16-24(33-23-9-7-6-8-19(22)23)20-13-11-18(37-4)15-25(20)38-5/h6-9,11,13,15-17H,10,12,14H2,1-5H3,(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)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4054469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).