[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate

C22H20N2O5S — CID 3375723

IUPAC[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1
InChIInChI=1S/C22H20N2O5S/c1-3-28-22(27)17-13-18(15-7-5-4-6-8-15)30-20(17)24-19(25)14(2)29-21(26)16-9-11-23-12-10-16/h4-14H,3H2,1-2H3,(H,24,25)
InChIKeyKXHXSTRTSCJBGQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.17
Rot. Bonds7

About [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate

[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate (PubChem CID 3375723) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
PubChem CID3375723
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1
InChIInChI=1S/C22H20N2O5S/c1-3-28-22(27)17-13-18(15-7-5-4-6-8-15)30-20(17)24-19(25)14(2)29-21(26)16-9-11-23-12-10-16/h4-14H,3H2,1-2H3,(H,24,25)
InChIKeyKXHXSTRTSCJBGQ-UHFFFAOYSA-N
XLogP4.17
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate (CID 3375723) is [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1.
What is the InChIKey of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate?
The InChIKey is KXHXSTRTSCJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-28-22(27)17-13-18(15-7-5-4-6-8-15)30-20(17)24-19(25)14(2)29-21(26)16-9-11-23-12-10-16/h4-14H,3H2,1-2H3,(H,24,25).
What are the key properties of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate?
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 3375723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).