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

C30H31N3O2S — CID 28924773

IUPACN-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
SMILESCc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)c1
InChIInChI=1S/C30H31N3O2S/c1-17-8-7-9-18(14-17)24-16-22(20-10-5-6-11-23(20)32-24)28(35)33-29-26(27(31)34)21-13-12-19(30(2,3)4)15-25(21)36-29/h5-11,14,16,19H,12-13,15H2,1-4H3,(H2,31,34)(H,33,35)/t19-/m1/s1
InChIKeyMRGJMZNHHXJKSO-LJQANCHMSA-N
MW497.66 g/mol
LogP6.77
Rot. Bonds4

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

N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide (PubChem CID 28924773) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
PubChem CID28924773
Molecular FormulaC30H31N3O2S
Molecular Weight497.66 g/mol
Exact Mass497.21
IUPAC NameN-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
SMILESCc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)c1
InChIInChI=1S/C30H31N3O2S/c1-17-8-7-9-18(14-17)24-16-22(20-10-5-6-11-23(20)32-24)28(35)33-29-26(27(31)34)21-13-12-19(30(2,3)4)15-25(21)36-29/h5-11,14,16,19H,12-13,15H2,1-4H3,(H2,31,34)(H,33,35)/t19-/m1/s1
InChIKeyMRGJMZNHHXJKSO-LJQANCHMSA-N
XLogP6.77
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-tert-butyl-2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991577
ethyl 6-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4606689
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4054469
methyl 6-tert-butyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4188526
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
ethyl 6-tert-butyl-2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4621648
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
6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4118916
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4253038
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 2163493
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 17065215
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide (CID 28924773) is N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide is Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)c1.
What is the InChIKey of N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide?
The InChIKey is MRGJMZNHHXJKSO-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-17-8-7-9-18(14-17)24-16-22(20-10-5-6-11-23(20)32-24)28(35)33-29-26(27(31)34)21-13-12-19(30(2,3)4)15-25(21)36-29/h5-11,14,16,19H,12-13,15H2,1-4H3,(H2,31,34)(H,33,35)/t19-/m1/s1.
What are the key properties of N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide?
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 28924773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).