5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid

C16H13N3O6S2 — CID 135434450

IUPAC5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCCc1ccsc1
InChIInChI=1S/C16H13N3O6S2/c20-11-10(15(22)23)18-13(19-14(11)21)12-9(3-6-27-12)17-16(24)25-4-1-8-2-5-26-7-8/h2-3,5-7,20H,1,4H2,(H,17,24)(H,22,23)(H,18,19,21)
InChIKeyYNEMRXAHIZENGG-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.75
Rot. Bonds6

About 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid

5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434450) has the molecular formula C16H13N3O6S2 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434450
Molecular FormulaC16H13N3O6S2
Molecular Weight407.43 g/mol
Exact Mass407.02
IUPAC Name5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCCc1ccsc1
InChIInChI=1S/C16H13N3O6S2/c20-11-10(15(22)23)18-13(19-14(11)21)12-9(3-6-27-12)17-16(24)25-4-1-8-2-5-26-7-8/h2-3,5-7,20H,1,4H2,(H,17,24)(H,22,23)(H,18,19,21)
InChIKeyYNEMRXAHIZENGG-UHFFFAOYSA-N
XLogP2.75
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid 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 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434450) is 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCCc1ccsc1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is YNEMRXAHIZENGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S2/c20-11-10(15(22)23)18-13(19-14(11)21)12-9(3-6-27-12)17-16(24)25-4-1-8-2-5-26-7-8/h2-3,5-7,20H,1,4H2,(H,17,24)(H,22,23)(H,18,19,21).
What are the key properties of 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).