N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

C19H17ClN2O2S — CID 1132501

IUPACN-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCC(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/c1-2-5-16(23)21-12-8-10-13(11-9-12)22-19(24)18-17(20)14-6-3-4-7-15(14)25-18/h3-4,6-11H,2,5H2,1H3,(H,21,23)(H,22,24)
InChIKeyGLGZBZPOKQEEEM-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.55
Rot. Bonds5

About N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 1132501) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID1132501
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC NameN-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCC(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/c1-2-5-16(23)21-12-8-10-13(11-9-12)22-19(24)18-17(20)14-6-3-4-7-15(14)25-18/h3-4,6-11H,2,5H2,1H3,(H,21,23)(H,22,24)
InChIKeyGLGZBZPOKQEEEM-UHFFFAOYSA-N
XLogP5.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide
CID 10073666
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[[(4-chlorophenyl)amino]carbonyl]-4-methylphenyl]-
CID 10411684
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-methyl-1-benzothiophene-2-carboxamide
CID 18376901
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-methyl-1-benzothiophene-2-carboxamide
CID 18377048
3-chloro-N-(2-((4-fluorophenyl)carbamoyl)-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 2796875
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 10481025
3-Chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 606829
N-[2-chloro-5-(hydroxycarbamoyl)phenyl]-1-benzothiophene-7-carboxamide
CID 134822021
N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1215015
N-{4-[(2-phenylacetyl)amino]phenyl}-2-thiophenecarboxamide
CID 3162290
3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1086050
1-[(3-Chloro-1-benzothien-2-yl)carbonyl]-4-(4-fluorophenyl)piperazine
CID 1326252

Frequently Asked Questions

What is the IUPAC name of N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 1132501) is N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is CCCC(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is GLGZBZPOKQEEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-2-5-16(23)21-12-8-10-13(11-9-12)22-19(24)18-17(20)14-6-3-4-7-15(14)25-18/h3-4,6-11H,2,5H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 372.88 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butanoylamino)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1132501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).