N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H14ClF3N2O2S — CID 87627141

IUPACN-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C17H14ClF3N2O2S/c18-9-5-7-10(8-6-9)22-14(24)13-11-3-1-2-4-12(11)26-15(13)23-16(25)17(19,20)21/h5-8H,1-4H2,(H,22,24)(H,23,25)
InChIKeyGRWUUDYNMIUWLF-UHFFFAOYSA-N
MW402.83 g/mol
LogP5.03
Rot. Bonds3

About N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 87627141) has the molecular formula C17H14ClF3N2O2S and a molecular weight of 402.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID87627141
Molecular FormulaC17H14ClF3N2O2S
Molecular Weight402.83 g/mol
Exact Mass402.04
IUPAC NameN-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C17H14ClF3N2O2S/c18-9-5-7-10(8-6-9)22-14(24)13-11-3-1-2-4-12(11)26-15(13)23-16(25)17(19,20)21/h5-8H,1-4H2,(H,22,24)(H,23,25)
InChIKeyGRWUUDYNMIUWLF-UHFFFAOYSA-N
XLogP5.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.83
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126120777
N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3824895
3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
CID 135200376
N-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1047318
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
N-(4-chlorophenyl)-2-[[2-(hydroxymethyl)cyclohexanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 135187046
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520
N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 991401
3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide
CID 135187041
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
N-(4-chlorophenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45491075
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 87627141) is N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GRWUUDYNMIUWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2S/c18-9-5-7-10(8-6-9)22-14(24)13-11-3-1-2-4-12(11)26-15(13)23-16(25)17(19,20)21/h5-8H,1-4H2,(H,22,24)(H,23,25).
What are the key properties of N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 402.83 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 87627141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).