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

C28H25Cl2N3O2S — CID 2259532

IUPACN-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4Cl)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C28H25Cl2N3O2S/c1-3-15-8-10-19-22(12-15)36-28(24(19)26(31)34)33-27(35)23-14(2)25(17-11-9-16(29)13-20(17)30)32-21-7-5-4-6-18(21)23/h4-7,9,11,13,15H,3,8,10,12H2,1-2H3,(H2,31,34)(H,33,35)/t15-/m0/s1
InChIKeyPLXRDKXDPCMBHL-HNNXBMFYSA-N
MW538.50 g/mol
LogP7.44
Rot. Bonds5

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

N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide (PubChem CID 2259532) has the molecular formula C28H25Cl2N3O2S and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
PubChem CID2259532
Molecular FormulaC28H25Cl2N3O2S
Molecular Weight538.50 g/mol
Exact Mass537.10
IUPAC NameN-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4Cl)nc4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C28H25Cl2N3O2S/c1-3-15-8-10-19-22(12-15)36-28(24(19)26(31)34)33-27(35)23-14(2)25(17-11-9-16(29)13-20(17)30)32-21-7-5-4-6-18(21)23/h4-7,9,11,13,15H,3,8,10,12H2,1-2H3,(H2,31,34)(H,33,35)/t15-/m0/s1
InChIKeyPLXRDKXDPCMBHL-HNNXBMFYSA-N
XLogP7.44
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenyl)-N-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide;methyl acetate;propane
CID 143029639
methyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682174
methyl 6-tert-butyl-2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595063
2-(4-chlorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylquinoline-4-carboxamide
CID 3657111
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4115948
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-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
CID 2862673
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5081023
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1012231
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
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 5189913

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-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide?
The IUPAC name of N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide (CID 2259532) is N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide is CC[C@H]1CCc2c(sc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4Cl)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-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide?
The InChIKey is PLXRDKXDPCMBHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O2S/c1-3-15-8-10-19-22(12-15)36-28(24(19)26(31)34)33-27(35)23-14(2)25(17-11-9-16(29)13-20(17)30)32-21-7-5-4-6-18(21)23/h4-7,9,11,13,15H,3,8,10,12H2,1-2H3,(H2,31,34)(H,33,35)/t15-/m0/s1.
What are the key properties of N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide?
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide has a molecular weight of 538.50 g/mol, XLogP of 7.44, 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-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 2259532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).