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

C18H16ClF3N2O2S — CID 1268403

IUPACN-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIInChI=1S/C18H16ClF3N2O2S/c19-11-7-4-5-8-12(11)23-15(25)14-10-6-2-1-3-9-13(10)27-16(14)24-17(26)18(20,21)22/h4-5,7-8H,1-3,6,9H2,(H,23,25)(H,24,26)
InChIKeyDONFYSLXKGBNQK-UHFFFAOYSA-N
MW416.85 g/mol
LogP5.42
Rot. Bonds3

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

N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 1268403) has the molecular formula C18H16ClF3N2O2S and a molecular weight of 416.85 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID1268403
Molecular FormulaC18H16ClF3N2O2S
Molecular Weight416.85 g/mol
Exact Mass416.06
IUPAC NameN-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIInChI=1S/C18H16ClF3N2O2S/c19-11-7-4-5-8-12(11)23-15(25)14-10-6-2-1-3-9-13(10)27-16(14)24-17(26)18(20,21)22/h4-5,7-8H,1-3,6,9H2,(H,23,25)(H,24,26)
InChIKeyDONFYSLXKGBNQK-UHFFFAOYSA-N
XLogP5.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.85
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-Bromo-2,2-difluoroacetyl)amino)-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta(b)thiophene-3-carboxamide
CID 129897070
N-phenyl-2-[(phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3119669
N-phenyl-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1107220
N-(2-methylphenyl)-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1107221
N-(3-chlorophenyl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3785629
N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126118288
2-[(2,2-difluoro-2-iodoacetyl)amino]-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 135362963
2-[(Perfluorobutanoyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 135363040
2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 135363059
2-[(2,2-difluoro-2-iodoacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 135363371
2-[(2-chloro-2,2-difluoroacetyl)amino]-N-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 137633189
2-[(2-bromo-2,2-difluoroacetyl)amino]-N-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 137642052

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 1268403) is N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is O=C(Nc1ccccc1Cl)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2.
What is the InChIKey of N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is DONFYSLXKGBNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2S/c19-11-7-4-5-8-12(11)23-15(25)14-10-6-2-1-3-9-13(10)27-16(14)24-17(26)18(20,21)22/h4-5,7-8H,1-3,6,9H2,(H,23,25)(H,24,26).
What are the key properties of N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 416.85 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1268403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).