5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide

C22H18N2O2S — CID 55929053

IUPAC5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3ccc(SCc4cccnc4)cc3)cc2c1
InChIInChI=1S/C22H18N2O2S/c1-15-4-9-20-17(11-15)12-21(26-20)22(25)24-18-5-7-19(8-6-18)27-14-16-3-2-10-23-13-16/h2-13H,14H2,1H3,(H,24,25)
InChIKeyHZYBXVUHAGNKGM-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.68
Rot. Bonds5

About 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide

5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 55929053) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID55929053
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)Nc3ccc(SCc4cccnc4)cc3)cc2c1
InChIInChI=1S/C22H18N2O2S/c1-15-4-9-20-17(11-15)12-21(26-20)22(25)24-18-5-7-19(8-6-18)27-14-16-3-2-10-23-13-16/h2-13H,14H2,1H3,(H,24,25)
InChIKeyHZYBXVUHAGNKGM-UHFFFAOYSA-N
XLogP5.68
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
4-(5-methylpyrazol-1-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 46669066
N-(6-fluoro-3-pyridinyl)-5-methyl-1-benzofuran-2-carboxamide
CID 103789878
6-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24597293
5,7-dimethyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 39985596
2-(4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 46668908
2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide
CID 46668985
2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 134041922
2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 55773051

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide (CID 55929053) is 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)Nc3ccc(SCc4cccnc4)cc3)cc2c1.
What is the InChIKey of 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is HZYBXVUHAGNKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-15-4-9-20-17(11-15)12-21(26-20)22(25)24-18-5-7-19(8-6-18)27-14-16-3-2-10-23-13-16/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide?
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55929053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).