2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide

C21H20N2O3S — CID 10339739

IUPAC2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccnc2SCc2ccccc2)c1
InChIInChI=1S/C21H20N2O3S/c1-25-16-10-11-19(26-2)18(13-16)23-20(24)17-9-6-12-22-21(17)27-14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyUHQXJADTSGMTQS-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.64
Rot. Bonds7

About 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide

2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide (PubChem CID 10339739) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
PubChem CID10339739
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccnc2SCc2ccccc2)c1
InChIInChI=1S/C21H20N2O3S/c1-25-16-10-11-19(26-2)18(13-16)23-20(24)17-9-6-12-22-21(17)27-14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,23,24)
InChIKeyUHQXJADTSGMTQS-UHFFFAOYSA-N
XLogP4.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 43009912
N-(2,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 4882766
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
N-(2,5-dimethoxyphenyl)-2-(2-methoxyethoxy)benzamide
CID 17355355
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(dimethylamino)-5-methyl-4-pyridinyl]pyridine-3-carboxamide
CID 10717873
N-(2,5-dimethoxyphenyl)-2-methylsulfanylbenzamide
CID 966884
2-[2-[(2,5-dimethoxyphenyl)carbamoyl]phenyl]benzoic acid
CID 1348361
N-(2,5-dimethoxyphenyl)-2-(5-methylthiophen-2-yl)pyridine-3-carboxamide
CID 46388701
2-[(2,4-dimethoxyphenyl)methylsulfanyl]-N-[2-(dimethylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 10836089
N-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carboxamide
CID 3375303
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093756
2-(1,3-benzothiazol-2-yl)-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 18858869

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide (CID 10339739) is 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide is COc1ccc(OC)c(NC(=O)c2cccnc2SCc2ccccc2)c1.
What is the InChIKey of 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide?
The InChIKey is UHQXJADTSGMTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-25-16-10-11-19(26-2)18(13-16)23-20(24)17-9-6-12-22-21(17)27-14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,23,24).
What are the key properties of 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide?
2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 10339739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).