5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

C15H14BrNO3S — CID 107740151

IUPAC5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2ccsc2CCN1Cc1cc(Br)ccc1O
InChIInChI=1S/C15H14BrNO3S/c16-10-1-2-12(18)9(7-10)8-17-5-3-13-11(4-6-21-13)14(17)15(19)20/h1-2,4,6-7,14,18H,3,5,8H2,(H,19,20)
InChIKeyYJRVECYIJILGPR-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.40
Rot. Bonds3

About 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 107740151) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID107740151
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2ccsc2CCN1Cc1cc(Br)ccc1O
InChIInChI=1S/C15H14BrNO3S/c16-10-1-2-12(18)9(7-10)8-17-5-3-13-11(4-6-21-13)14(17)15(19)20/h1-2,4,6-7,14,18H,3,5,8H2,(H,19,20)
InChIKeyYJRVECYIJILGPR-UHFFFAOYSA-N
XLogP3.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (CID 107740151) is 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is O=C(O)C1c2ccsc2CCN1Cc1cc(Br)ccc1O.
What is the InChIKey of 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is YJRVECYIJILGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c16-10-1-2-12(18)9(7-10)8-17-5-3-13-11(4-6-21-13)14(17)15(19)20/h1-2,4,6-7,14,18H,3,5,8H2,(H,19,20).
What are the key properties of 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 368.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 107740151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).