propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C19H22N2O5S — CID 4296367

IUPACpropan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCOc1cc(NC(=O)CSc2ncccc2C(=O)OC(C)C)cc(OC)c1
InChIInChI=1S/C19H22N2O5S/c1-12(2)26-19(23)16-6-5-7-20-18(16)27-11-17(22)21-13-8-14(24-3)10-15(9-13)25-4/h5-10,12H,11H2,1-4H3,(H,21,22)
InChIKeyXEFOWYNZTMNWOJ-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.39
Rot. Bonds8

About propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 4296367) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID4296367
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namepropan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCOc1cc(NC(=O)CSc2ncccc2C(=O)OC(C)C)cc(OC)c1
InChIInChI=1S/C19H22N2O5S/c1-12(2)26-19(23)16-6-5-7-20-18(16)27-11-17(22)21-13-8-14(24-3)10-15(9-13)25-4/h5-10,12H,11H2,1-4H3,(H,21,22)
InChIKeyXEFOWYNZTMNWOJ-UHFFFAOYSA-N
XLogP3.39
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,5-Dimethoxy-phenylcarbamoyl)-methylsulfanyl]-nicotinic acid
CID 652069
2-(2,4-Dimethoxy-phenylmethanesulfinyl)-N-pyridin-4-yl-nicotinamide
CID 10386097
2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10453929
N-(3-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093844
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
2-(Methylthio)-N-(3,4,5-trimethoxyphenyl)nicotinamide
CID 2437809
2-[[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester
CID 3419559
2-[[2-(3,4-Dimethoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid propan-2-yl ester
CID 4296370
2-(2,4-Diethoxy-phenylmethanesulfinyl)-N-pyridin-4-yl-nicotinamide
CID 10526412
2-(2-Ethoxy-4-methoxy-phenylmethanesulfinyl)-N-pyridin-4-yl-nicotinamide
CID 11795895
2-({2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}thio)-N-octylnicotinamide
CID 12004903

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 4296367) is propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is COc1cc(NC(=O)CSc2ncccc2C(=O)OC(C)C)cc(OC)c1.
What is the InChIKey of propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is XEFOWYNZTMNWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-12(2)26-19(23)16-6-5-7-20-18(16)27-11-17(22)21-13-8-14(24-3)10-15(9-13)25-4/h5-10,12H,11H2,1-4H3,(H,21,22).
What are the key properties of propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4296367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).