3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide

C16H12ClNOS — CID 606829

IUPAC3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H12ClNOS/c1-10-6-8-11(9-7-10)18-16(19)15-14(17)12-4-2-3-5-13(12)20-15/h2-9H,1H3,(H,18,19)
InChIKeyWASHACZNXHHJOK-UHFFFAOYSA-N
MW301.80 g/mol
LogP5.12
Rot. Bonds2

About 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 606829) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID606829
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H12ClNOS/c1-10-6-8-11(9-7-10)18-16(19)15-14(17)12-4-2-3-5-13(12)20-15/h2-9H,1H3,(H,18,19)
InChIKeyWASHACZNXHHJOK-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide (CID 606829) is 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WASHACZNXHHJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c1-10-6-8-11(9-7-10)18-16(19)15-14(17)12-4-2-3-5-13(12)20-15/h2-9H,1H3,(H,18,19).
What are the key properties of 3-chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-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-(4-methylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 606829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).