[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C16H15ClN2O5S — CID 2636053

IUPAC[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C)c1C
InChIInChI=1S/C16H15ClN2O5S/c1-8-9(2)25-14(13(8)16(22)23-3)19-12(20)7-24-15(21)10-4-5-11(17)18-6-10/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyKUJMJEIJLQGXFC-UHFFFAOYSA-N
MW382.83 g/mol
LogP3.00
Rot. Bonds5

About [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2636053) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2636053
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C)c1C
InChIInChI=1S/C16H15ClN2O5S/c1-8-9(2)25-14(13(8)16(22)23-3)19-12(20)7-24-15(21)10-4-5-11(17)18-6-10/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyKUJMJEIJLQGXFC-UHFFFAOYSA-N
XLogP3.00
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2636053) is [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C)c1C.
What is the InChIKey of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is KUJMJEIJLQGXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-8-9(2)25-14(13(8)16(22)23-3)19-12(20)7-24-15(21)10-4-5-11(17)18-6-10/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 382.83 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2636053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).