butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate

C12H12ClNO3S — CID 87318571

IUPACbutyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2ccsc2c1O
InChIInChI=1S/C12H12ClNO3S/c1-2-3-5-17-12(16)8-9(15)10-7(4-6-18-10)11(13)14-8/h4,6,15H,2-3,5H2,1H3
InChIKeyKENYXLNSZRNHIT-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.61
Rot. Bonds4

About butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate

butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate (PubChem CID 87318571) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebutyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
PubChem CID87318571
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Namebutyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2ccsc2c1O
InChIInChI=1S/C12H12ClNO3S/c1-2-3-5-17-12(16)8-9(15)10-7(4-6-18-10)11(13)14-8/h4,6,15H,2-3,5H2,1H3
InChIKeyKENYXLNSZRNHIT-UHFFFAOYSA-N
XLogP3.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-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

Related Compounds

butyl 4-hydroxy-7-methylthieno[2,3-c]pyridine-5-carboxylate
CID 67233759
butyl 7-hydroxy-4-thiophen-2-ylthieno[3,2-c]pyridine-6-carboxylate
CID 67233627
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
CID 86014617
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 1-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
butyl 4-hydroxy-2,7-dimethylthieno[2,3-c]pyridine-5-carboxylate
CID 67234395
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266

Frequently Asked Questions

What is the IUPAC name of butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The IUPAC name of butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate (CID 87318571) is butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate is CCCCOC(=O)c1nc(Cl)c2ccsc2c1O.
What is the InChIKey of butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The InChIKey is KENYXLNSZRNHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-2-3-5-17-12(16)8-9(15)10-7(4-6-18-10)11(13)14-8/h4,6,15H,2-3,5H2,1H3.
What are the key properties of butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate has a molecular weight of 285.75 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 87318571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).