3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid

C14H12BrNO2S — CID 82800897

IUPAC3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCc3sccc3C2)c(Br)c1
InChIInChI=1S/C14H12BrNO2S/c15-11-7-9(14(17)18)1-2-12(11)16-5-3-13-10(8-16)4-6-19-13/h1-2,4,6-7H,3,5,8H2,(H,17,18)
InChIKeyAWYMZGOLUJIQDL-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.77
Rot. Bonds2

About 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid

3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid (PubChem CID 82800897) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
PubChem CID82800897
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCc3sccc3C2)c(Br)c1
InChIInChI=1S/C14H12BrNO2S/c15-11-7-9(14(17)18)1-2-12(11)16-5-3-13-10(8-16)4-6-19-13/h1-2,4,6-7H,3,5,8H2,(H,17,18)
InChIKeyAWYMZGOLUJIQDL-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 28604312
5-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 113238331
methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 82790741
5-bromo-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79343678
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzoic acid
CID 43452700
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658127
methyl 5-amino-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 61313257
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-methylbenzonitrile
CID 114016751
5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 114063518
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-(trifluoromethyl)aniline
CID 16774509
1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 61062442

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid?
The IUPAC name of 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid (CID 82800897) is 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid?
The canonical SMILES for 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid is O=C(O)c1ccc(N2CCc3sccc3C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid?
The InChIKey is AWYMZGOLUJIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-11-7-9(14(17)18)1-2-12(11)16-5-3-13-10(8-16)4-6-19-13/h1-2,4,6-7H,3,5,8H2,(H,17,18).
What are the key properties of 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid?
3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid has a molecular weight of 338.23 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid is sourced from PubChem (CID 82800897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).