2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide

C23H21N3O6S — CID 43009912

IUPAC2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H21N3O6S/c1-29-15-6-8-18(30-2)17(11-15)26-22(28)16-4-3-9-24-23(16)33-12-21(27)25-14-5-7-19-20(10-14)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIITBXUGWVUFOLS-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.81
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide (PubChem CID 43009912) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
PubChem CID43009912
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H21N3O6S/c1-29-15-6-8-18(30-2)17(11-15)26-22(28)16-4-3-9-24-23(16)33-12-21(27)25-14-5-7-19-20(10-14)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIITBXUGWVUFOLS-UHFFFAOYSA-N
XLogP3.81
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide with MolForge

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
(2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 55340588
propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550970
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 2424164
2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 10339739
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 4842158
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide
CID 41131010
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide
CID 55334512
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(oxan-3-yl)pyridine-3-carboxamide
CID 56559347
(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 24621778
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide (CID 43009912) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide is COc1ccc(OC)c(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide?
The InChIKey is IITBXUGWVUFOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-29-15-6-8-18(30-2)17(11-15)26-22(28)16-4-3-9-24-23(16)33-12-21(27)25-14-5-7-19-20(10-14)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide?
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 43009912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).