2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid

C15H12BrNO3S — CID 66362290

IUPAC2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCC2Cc3cc(Br)ccc3O2)c1
InChIInChI=1S/C15H12BrNO3S/c16-11-1-2-13-10(5-11)6-12(20-13)8-21-14-7-9(15(18)19)3-4-17-14/h1-5,7,12H,6,8H2,(H,18,19)
InChIKeyIXMSLMHUUPYTMI-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.64
Rot. Bonds4

About 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid

2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 66362290) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID66362290
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC Name2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCC2Cc3cc(Br)ccc3O2)c1
InChIInChI=1S/C15H12BrNO3S/c16-11-1-2-13-10(5-11)6-12(20-13)8-21-14-7-9(15(18)19)3-4-17-14/h1-5,7,12H,6,8H2,(H,18,19)
InChIKeyIXMSLMHUUPYTMI-UHFFFAOYSA-N
XLogP3.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140147
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid
CID 66359974
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]phenol
CID 66361038
2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 66360748
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 66359979
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
CID 105352678
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
CID 66361709
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 66360555
[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66362374
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidine-3-carboxylic acid
CID 66360634

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid (CID 66362290) is 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(SCC2Cc3cc(Br)ccc3O2)c1.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is IXMSLMHUUPYTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c16-11-1-2-13-10(5-11)6-12(20-13)8-21-14-7-9(15(18)19)3-4-17-14/h1-5,7,12H,6,8H2,(H,18,19).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 366.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 66362290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).