3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

C22H16ClN3O2S — CID 18376999

IUPAC3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccn2)c1
InChIInChI=1S/C22H16ClN3O2S/c1-13-9-10-16(15(12-13)21(27)26-18-8-4-5-11-24-18)25-22(28)20-19(23)14-6-2-3-7-17(14)29-20/h2-12H,1H3,(H,25,28)(H,24,26,27)
InChIKeyMDWOVSWDZAPVSD-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.76
Rot. Bonds4

About 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376999) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376999
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccn2)c1
InChIInChI=1S/C22H16ClN3O2S/c1-13-9-10-16(15(12-13)21(27)26-18-8-4-5-11-24-18)25-22(28)20-19(23)14-6-2-3-7-17(14)29-20/h2-12H,1H3,(H,25,28)(H,24,26,27)
InChIKeyMDWOVSWDZAPVSD-UHFFFAOYSA-N
XLogP5.76
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (CID 18376999) is 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccn2)c1.
What is the InChIKey of 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MDWOVSWDZAPVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-13-9-10-16(15(12-13)21(27)26-18-8-4-5-11-24-18)25-22(28)20-19(23)14-6-2-3-7-17(14)29-20/h2-12H,1H3,(H,25,28)(H,24,26,27).
What are the key properties of 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).