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

C22H16ClN3O2S — CID 18376940

IUPAC3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2cccnc2)c1
InChIInChI=1S/C22H16ClN3O2S/c1-13-8-9-17(16(11-13)21(27)25-14-5-4-10-24-12-14)26-22(28)20-19(23)15-6-2-3-7-18(15)29-20/h2-12H,1H3,(H,25,27)(H,26,28)
InChIKeyNYMKWKCXQGIOMK-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.76
Rot. Bonds4

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

3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376940) 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-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376940
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2cccnc2)c1
InChIInChI=1S/C22H16ClN3O2S/c1-13-8-9-17(16(11-13)21(27)25-14-5-4-10-24-12-14)26-22(28)20-19(23)15-6-2-3-7-18(15)29-20/h2-12H,1H3,(H,25,27)(H,26,28)
InChIKeyNYMKWKCXQGIOMK-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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Related Compounds

Sag1.3
CID 5284330
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3-chloro-6-methyl-N-(3-pyridinyl)-1-benzothiophene-2-carboxamide
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3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
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CID 18376800
3-chloro-N-[4-methyl-2-(pyridin-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 18376999
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885
3-chloro-4-fluoro-N-(3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 1246282
3-chloro-N-[6-(4,5-dihydro-1H-imidazol-2-yl)-3-pyridinyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 42625781
3-chloro-6-fluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71456833
2-chloro-N-[5-(4-pyridin-3-ylthiophen-2-yl)-3-pyridinyl]benzamide
CID 145988043

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (CID 18376940) is 3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2cccnc2)c1.
What is the InChIKey of 3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NYMKWKCXQGIOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-13-8-9-17(16(11-13)21(27)25-14-5-4-10-24-12-14)26-22(28)20-19(23)15-6-2-3-7-18(15)29-20/h2-12H,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-chloro-N-[4-methyl-2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-methyl-2-(pyridin-3-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-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).