4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide

C13H14BrNO2S — CID 11957695

IUPAC4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide
SMILESBr.Oc1ccc(C2CNCc3sccc32)cc1O
InChIInChI=1S/C13H13NO2S.BrH/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13;/h1-5,10,14-16H,6-7H2;1H
InChIKeyQAIGGSDECIJPNW-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.97
Rot. Bonds1

About 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide

4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide (PubChem CID 11957695) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide
PubChem CID11957695
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide
SMILESBr.Oc1ccc(C2CNCc3sccc32)cc1O
InChIInChI=1S/C13H13NO2S.BrH/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13;/h1-5,10,14-16H,6-7H2;1H
InChIKeyQAIGGSDECIJPNW-UHFFFAOYSA-N
XLogP2.97
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.97
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-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide with MolForge

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Related Compounds

A-86929
CID 9841398
4-(4,5,6,7-Tetrahydro-thieno[2,3-c]pyridin-4-yl)-benzene-1,2-diol
CID 6604005
A-86929 hydrochloride
CID 9841397
Sdccgsbi-0633681.P001
CID 10061214
4-(4,5,6,7-Tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol
CID 10220536
(5aS,11bR)-2-Phenyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10497993
(5aS,11bR)-2-Isopropyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10519435
(5aS,11bS)-4,5,5a,6,7,11b-Hexahydro-1-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10540201
(5aS,11bR)-2-Cyclohexyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10546131
(5aS,11bS)-2-Cyclohexyl-4,5,5a,6,7,11b-hexahydro-1-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10546132
(5aS,11bR)-4,5,5a,6,7,11b-Hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10588326
(5aS,11bR)-2-Butyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
CID 10664137

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide (CID 11957695) is 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide is Br.Oc1ccc(C2CNCc3sccc32)cc1O.
What is the InChIKey of 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide?
The InChIKey is QAIGGSDECIJPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S.BrH/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13;/h1-5,10,14-16H,6-7H2;1H.
What are the key properties of 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide?
4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide has a molecular weight of 328.23 g/mol, XLogP of 2.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 11957695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).