N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide

C28H26ClN3O2S — CID 5189913

IUPACN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIInChI=1S/C28H26ClN3O2S/c1-16-23(19-8-6-7-10-21(19)31-25(16)17-12-14-18(29)15-13-17)27(34)32-28-24(26(30)33)20-9-4-2-3-5-11-22(20)35-28/h6-8,10,12-15H,2-5,9,11H2,1H3,(H2,30,33)(H,32,34)
InChIKeyAPYXXKQPPOIWNL-UHFFFAOYSA-N
MW504.06 g/mol
LogP6.94
Rot. Bonds4

About N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide

N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide (PubChem CID 5189913) has the molecular formula C28H26ClN3O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
PubChem CID5189913
Molecular FormulaC28H26ClN3O2S
Molecular Weight504.06 g/mol
Exact Mass503.14
IUPAC NameN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIInChI=1S/C28H26ClN3O2S/c1-16-23(19-8-6-7-10-21(19)31-25(16)17-12-14-18(29)15-13-17)27(34)32-28-24(26(30)33)20-9-4-2-3-5-11-22(20)35-28/h6-8,10,12-15H,2-5,9,11H2,1H3,(H2,30,33)(H,32,34)
InChIKeyAPYXXKQPPOIWNL-UHFFFAOYSA-N
XLogP6.94
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.06
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide with MolForge

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Related Compounds

ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3366554
ethyl 2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3457041
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4129105
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
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-chloro-2-methylphenyl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 4598945
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinoxaline-2-carboxamide
CID 17490319
N-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 3279592

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide (CID 5189913) is N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide is Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide?
The InChIKey is APYXXKQPPOIWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2S/c1-16-23(19-8-6-7-10-21(19)31-25(16)17-12-14-18(29)15-13-17)27(34)32-28-24(26(30)33)20-9-4-2-3-5-11-22(20)35-28/h6-8,10,12-15H,2-5,9,11H2,1H3,(H2,30,33)(H,32,34).
What are the key properties of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide?
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide has a molecular weight of 504.06 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 5189913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).