[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate

C17H18N2O5S — CID 2505216

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccncc2)sc(C)c1C
InChIInChI=1S/C17H18N2O5S/c1-4-23-17(22)14-10(2)11(3)25-15(14)19-13(20)9-24-16(21)12-5-7-18-8-6-12/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyLGXQRZSNQWRMGY-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.73
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 2505216) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID2505216
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccncc2)sc(C)c1C
InChIInChI=1S/C17H18N2O5S/c1-4-23-17(22)14-10(2)11(3)25-15(14)19-13(20)9-24-16(21)12-5-7-18-8-6-12/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyLGXQRZSNQWRMGY-UHFFFAOYSA-N
XLogP2.73
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate (CID 2505216) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccncc2)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is LGXQRZSNQWRMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-4-23-17(22)14-10(2)11(3)25-15(14)19-13(20)9-24-16(21)12-5-7-18-8-6-12/h5-8H,4,9H2,1-3H3,(H,19,20).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2505216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).