ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate

C9H7ClN2O3S — CID 86604626

IUPACethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Cl)c2c1O
InChIInChI=1S/C9H7ClN2O3S/c1-2-15-9(14)6-5(13)4-7(10)11-3-12-8(4)16-6/h3,13H,2H2,1H3
InChIKeyZDTWBFJUROHOOU-UHFFFAOYSA-N
MW258.69 g/mol
LogP2.23
Rot. Bonds2

About ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 86604626) has the molecular formula C9H7ClN2O3S and a molecular weight of 258.69 g/mol. Its IUPAC name is ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID86604626
Molecular FormulaC9H7ClN2O3S
Molecular Weight258.69 g/mol
Exact Mass257.99
IUPAC Nameethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Cl)c2c1O
InChIInChI=1S/C9H7ClN2O3S/c1-2-15-9(14)6-5(13)4-7(10)11-3-12-8(4)16-6/h3,13H,2H2,1H3
InChIKeyZDTWBFJUROHOOU-UHFFFAOYSA-N
XLogP2.23
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-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 ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate (CID 86604626) is ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Cl)c2c1O.
What is the InChIKey of ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZDTWBFJUROHOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3S/c1-2-15-9(14)6-5(13)4-7(10)11-3-12-8(4)16-6/h3,13H,2H2,1H3.
What are the key properties of ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 258.69 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86604626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).