[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate

C24H29N3O6S — CID 55390017

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
SMILESCOc1ccccc1Nc1ncccc1C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H29N3O6S/c1-32-21-11-5-4-10-20(21)26-23-19(9-6-13-25-23)24(29)33-15-22(28)27(17-7-2-3-8-17)18-12-14-34(30,31)16-18/h4-6,9-11,13,17-18H,2-3,7-8,12,14-16H2,1H3,(H,25,26)
InChIKeyMLMYSZUNPRCLIU-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.95
Rot. Bonds8

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate (PubChem CID 55390017) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
PubChem CID55390017
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
SMILESCOc1ccccc1Nc1ncccc1C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H29N3O6S/c1-32-21-11-5-4-10-20(21)26-23-19(9-6-13-25-23)24(29)33-15-22(28)27(17-7-2-3-8-17)18-12-14-34(30,31)16-18/h4-6,9-11,13,17-18H,2-3,7-8,12,14-16H2,1H3,(H,25,26)
InChIKeyMLMYSZUNPRCLIU-UHFFFAOYSA-N
XLogP2.95
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 25437503
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7699545
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 42898704
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 41081158
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate (CID 55390017) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate is COc1ccccc1Nc1ncccc1C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate?
The InChIKey is MLMYSZUNPRCLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-32-21-11-5-4-10-20(21)26-23-19(9-6-13-25-23)24(29)33-15-22(28)27(17-7-2-3-8-17)18-12-14-34(30,31)16-18/h4-6,9-11,13,17-18H,2-3,7-8,12,14-16H2,1H3,(H,25,26).
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate is sourced from PubChem (CID 55390017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).