N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide

C27H25N3O2S — CID 28924937

IUPACN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide
SMILESCc1cccc2c(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc(-c3ccccc3)nc12
InChIInChI=1S/C27H25N3O2S/c1-15-11-12-19-22(13-15)33-27(23(19)25(28)31)30-26(32)20-14-21(17-8-4-3-5-9-17)29-24-16(2)7-6-10-18(20)24/h3-10,14-15H,11-13H2,1-2H3,(H2,28,31)(H,30,32)/t15-/m0/s1
InChIKeySGRZBPBPXTYEKF-HNNXBMFYSA-N
MW455.58 g/mol
LogP5.75
Rot. Bonds4

About N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide

N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide (PubChem CID 28924937) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide
PubChem CID28924937
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide
SMILESCc1cccc2c(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc(-c3ccccc3)nc12
InChIInChI=1S/C27H25N3O2S/c1-15-11-12-19-22(13-15)33-27(23(19)25(28)31)30-26(32)20-14-21(17-8-4-3-5-9-17)29-24-16(2)7-6-10-18(20)24/h3-10,14-15H,11-13H2,1-2H3,(H2,28,31)(H,30,32)/t15-/m0/s1
InChIKeySGRZBPBPXTYEKF-HNNXBMFYSA-N
XLogP5.75
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide with MolForge

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Related Compounds

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 17065215
(6S)-2-[(2-methoxy-3-methylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7380334
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 28924773
2-[(2,4-dimethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167873
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylquinoline-4-carboxamide
CID 3129357
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802472
(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019554
(6R)-2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1083348
propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3339102

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide (CID 28924937) is N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide is Cc1cccc2c(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc(-c3ccccc3)nc12.
What is the InChIKey of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide?
The InChIKey is SGRZBPBPXTYEKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-15-11-12-19-22(13-15)33-27(23(19)25(28)31)30-26(32)20-14-21(17-8-4-3-5-9-17)29-24-16(2)7-6-10-18(20)24/h3-10,14-15H,11-13H2,1-2H3,(H2,28,31)(H,30,32)/t15-/m0/s1.
What are the key properties of N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide?
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 28924937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).