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

C17H14ClF3N2O2S — CID 3785629

IUPACN-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C17H14ClF3N2O2S/c18-9-4-3-5-10(8-9)22-14(24)13-11-6-1-2-7-12(11)26-15(13)23-16(25)17(19,20)21/h3-5,8H,1-2,6-7H2,(H,22,24)(H,23,25)
InChIKeyYGQFGOMGAQTAEO-UHFFFAOYSA-N
MW402.83 g/mol
LogP5.03
Rot. Bonds3

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

N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3785629) has the molecular formula C17H14ClF3N2O2S and a molecular weight of 402.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3785629
Molecular FormulaC17H14ClF3N2O2S
Molecular Weight402.83 g/mol
Exact Mass402.04
IUPAC NameN-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C17H14ClF3N2O2S/c18-9-4-3-5-10(8-9)22-14(24)13-11-6-1-2-7-12(11)26-15(13)23-16(25)17(19,20)21/h3-5,8H,1-2,6-7H2,(H,22,24)(H,23,25)
InChIKeyYGQFGOMGAQTAEO-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-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3785629) is N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccc(Cl)c1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YGQFGOMGAQTAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2S/c18-9-4-3-5-10(8-9)22-14(24)13-11-6-1-2-7-12(11)26-15(13)23-16(25)17(19,20)21/h3-5,8H,1-2,6-7H2,(H,22,24)(H,23,25).
What are the key properties of N-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-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-(3-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3785629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).