4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol

C13H15NO2S — CID 177305240

IUPAC4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol
SMILESOc1ccc([C@H]2CNCC3SC=CC32)cc1O
InChIInChI=1S/C13H15NO2S/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13/h1-5,9-10,13-16H,6-7H2/t9?,10-,13?/m1/s1
InChIKeyBCWKCHYAQQCSCK-RUETXSTFSA-N
MW249.33 g/mol
LogP2.03
Rot. Bonds1

About 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol

4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol (PubChem CID 177305240) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol
PubChem CID177305240
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol
SMILESOc1ccc([C@H]2CNCC3SC=CC32)cc1O
InChIInChI=1S/C13H15NO2S/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13/h1-5,9-10,13-16H,6-7H2/t9?,10-,13?/m1/s1
InChIKeyBCWKCHYAQQCSCK-RUETXSTFSA-N
XLogP2.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol 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 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol (CID 177305240) is 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol is Oc1ccc([C@H]2CNCC3SC=CC32)cc1O.
What is the InChIKey of 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol?
The InChIKey is BCWKCHYAQQCSCK-RUETXSTFSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13/h1-5,9-10,13-16H,6-7H2/t9?,10-,13?/m1/s1.
What are the key properties of 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol?
4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol has a molecular weight of 249.33 g/mol, XLogP of 2.03, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol is sourced from PubChem (CID 177305240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).