2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid

C19H13N3O4S2 — CID 6907255

IUPAC2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIInChI=1S/C19H13N3O4S2/c23-16(24)9-26-13-5-3-12(4-6-13)8-21-22-11-20-18-17(19(22)25)14(10-28-18)15-2-1-7-27-15/h1-8,10-11H,9H2,(H,23,24)/b21-8+
InChIKeyKIEVEJHVFFIYTP-ODCIPOBUSA-N
MW411.46 g/mol
LogP3.53
Rot. Bonds6

About 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid

2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 6907255) has the molecular formula C19H13N3O4S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid
PubChem CID6907255
Molecular FormulaC19H13N3O4S2
Molecular Weight411.46 g/mol
Exact Mass411.03
IUPAC Name2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIInChI=1S/C19H13N3O4S2/c23-16(24)9-26-13-5-3-12(4-6-13)8-21-22-11-20-18-17(19(22)25)14(10-28-18)15-2-1-7-27-15/h1-8,10-11H,9H2,(H,23,24)/b21-8+
InChIKeyKIEVEJHVFFIYTP-ODCIPOBUSA-N
XLogP3.53
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic 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 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid (CID 6907255) is 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1.
What is the InChIKey of 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid?
The InChIKey is KIEVEJHVFFIYTP-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H13N3O4S2/c23-16(24)9-26-13-5-3-12(4-6-13)8-21-22-11-20-18-17(19(22)25)14(10-28-18)15-2-1-7-27-15/h1-8,10-11H,9H2,(H,23,24)/b21-8+.
What are the key properties of 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid?
2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 411.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 6907255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).