N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C23H20ClFN2O2S — CID 2276408

IUPACN-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCCC2)c1ccccc1F
InChIInChI=1S/C23H20ClFN2O2S/c24-16-10-5-7-12-18(16)26-22(29)20-15-9-2-1-3-13-19(15)30-23(20)27-21(28)14-8-4-6-11-17(14)25/h4-8,10-12H,1-3,9,13H2,(H,26,29)(H,27,28)
InChIKeyWNOAGEAOJRIHTB-UHFFFAOYSA-N
MW442.94 g/mol
LogP6.31
Rot. Bonds4

About N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 2276408) has the molecular formula C23H20ClFN2O2S and a molecular weight of 442.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID2276408
Molecular FormulaC23H20ClFN2O2S
Molecular Weight442.94 g/mol
Exact Mass442.09
IUPAC NameN-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCCC2)c1ccccc1F
InChIInChI=1S/C23H20ClFN2O2S/c24-16-10-5-7-12-18(16)26-22(29)20-15-9-2-1-3-13-19(15)30-23(20)27-21(28)14-8-4-6-11-17(14)25/h4-8,10-12H,1-3,9,13H2,(H,26,29)(H,27,28)
InChIKeyWNOAGEAOJRIHTB-UHFFFAOYSA-N
XLogP6.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
N-[3-(azepane-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-fluorobenzamide
CID 1043329
2-[(2-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1366994
N-(3-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
CID 70985461
(6R)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1367067
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881828
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55386703
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 2276408) is N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCCC2)c1ccccc1F.
What is the InChIKey of N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is WNOAGEAOJRIHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O2S/c24-16-10-5-7-12-18(16)26-22(29)20-15-9-2-1-3-13-19(15)30-23(20)27-21(28)14-8-4-6-11-17(14)25/h4-8,10-12H,1-3,9,13H2,(H,26,29)(H,27,28).
What are the key properties of N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 442.94 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2276408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).