3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide

C16H12ClNOS — CID 607033

IUPAC3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C16H12ClNOS/c1-10-5-4-6-11(9-10)18-16(19)15-14(17)12-7-2-3-8-13(12)20-15/h2-9H,1H3,(H,18,19)
InChIKeyRLGHTUXATLADBB-UHFFFAOYSA-N
MW301.80 g/mol
LogP5.12
Rot. Bonds2

About 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 607033) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID607033
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C16H12ClNOS/c1-10-5-4-6-11(9-10)18-16(19)15-14(17)12-7-2-3-8-13(12)20-15/h2-9H,1H3,(H,18,19)
InChIKeyRLGHTUXATLADBB-UHFFFAOYSA-N
XLogP5.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.80
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
N-[3-[acetyl(methyl)amino]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 46761801
ethyl 2-[3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]phenoxy]acetate
CID 39269573
N-(3-benzamido-4-methylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1348159
3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 43877739
3-chloro-N-[3-(2-methoxyethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 17218930
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 980427
3-chloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-benzothiophene-2-carboxamide
CID 1322308

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide (CID 607033) is 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide is Cc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RLGHTUXATLADBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c1-10-5-4-6-11(9-10)18-16(19)15-14(17)12-7-2-3-8-13(12)20-15/h2-9H,1H3,(H,18,19).
What are the key properties of 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 301.80 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 607033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).