N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide

C27H23Cl2N3O2S — CID 2163493

IUPACN-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C27H23Cl2N3O2S/c1-2-14-7-9-17-23(11-14)35-27(24(17)25(30)33)32-26(34)18-13-22(15-8-10-19(28)20(29)12-15)31-21-6-4-3-5-16(18)21/h3-6,8,10,12-14H,2,7,9,11H2,1H3,(H2,30,33)(H,32,34)/t14-/m0/s1
InChIKeyQOUSCWWHIQGVGK-AWEZNQCLSA-N
MW524.47 g/mol
LogP7.14
Rot. Bonds5

About N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide

N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide (PubChem CID 2163493) has the molecular formula C27H23Cl2N3O2S and a molecular weight of 524.47 g/mol. Its IUPAC name is N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
PubChem CID2163493
Molecular FormulaC27H23Cl2N3O2S
Molecular Weight524.47 g/mol
Exact Mass523.09
IUPAC NameN-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C27H23Cl2N3O2S/c1-2-14-7-9-17-23(11-14)35-27(24(17)25(30)33)32-26(34)18-13-22(15-8-10-19(28)20(29)12-15)31-21-6-4-3-5-16(18)21/h3-6,8,10,12-14H,2,7,9,11H2,1H3,(H2,30,33)(H,32,34)/t14-/m0/s1
InChIKeyQOUSCWWHIQGVGK-AWEZNQCLSA-N
XLogP7.14
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
CID 2862673
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4150549
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4084570
methyl 2-[[2-(4-bromophenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862765
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 5162011
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1221090
ethyl (6S)-2-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2162733
6-bromo-N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4118916
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4117108
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4643965
N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 4049288
methyl 2-[(7-chloro-8-methyl-2-phenylquinoline-4-carbonyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17371531

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide (CID 2163493) is N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide is CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)c2C(N)=O)C1.
What is the InChIKey of N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide?
The InChIKey is QOUSCWWHIQGVGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2S/c1-2-14-7-9-17-23(11-14)35-27(24(17)25(30)33)32-26(34)18-13-22(15-8-10-19(28)20(29)12-15)31-21-6-4-3-5-16(18)21/h3-6,8,10,12-14H,2,7,9,11H2,1H3,(H2,30,33)(H,32,34)/t14-/m0/s1.
What are the key properties of N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide?
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide has a molecular weight of 524.47 g/mol, XLogP of 7.14, 5 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-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2163493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).