N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide

C14H12N2O3S — CID 2438676

IUPACN-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3S/c1-20-14-10(3-2-6-15-14)13(17)16-9-4-5-11-12(7-9)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)
InChIKeyOZNQKUSEPMSCMJ-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.78
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 2438676) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide
PubChem CID2438676
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3S/c1-20-14-10(3-2-6-15-14)13(17)16-9-4-5-11-12(7-9)19-8-18-11/h2-7H,8H2,1H3,(H,16,17)
InChIKeyOZNQKUSEPMSCMJ-UHFFFAOYSA-N
XLogP2.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2H-1,3-benzodioxol-5-yl)-4-[2-(pyridin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 23644853
2-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 2083057
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2433772
N-(1,3-benzodioxol-5-yl)-2-ethoxypyridine-3-carboxamide
CID 2471206
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
N-(1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 756817
2-[N-ethyl-N-(3,4-methylenedioxyphenyl)amino]-4H-pyrido[3,2-e]-1,3-thiazin-4-one
CID 9840343
N-(3-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093844
N-(3,4-dimethoxyphenyl)-3-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)propanamide
CID 1502162
2-({[(3,4-Dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
CID 757776
Ethyl 2-({5-[(4-methoxyanilino)carbonyl]-2-pyridinyl}sulfanyl)acetate
CID 1486211
N-(1,3-dioxaindan-5-yl)-6-chloropyridine-3-carboxamide
CID 2081675

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide (CID 2438676) is N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is OZNQKUSEPMSCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-20-14-10(3-2-6-15-14)13(17)16-9-4-5-11-12(7-9)19-8-18-11/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 288.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 2438676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).