2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid

C17H14O3S — CID 139071429

IUPAC2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid
SMILESCSc1c(-c2ccccc2)oc2ccc(CC(=O)O)cc12
InChIInChI=1S/C17H14O3S/c1-21-17-13-9-11(10-15(18)19)7-8-14(13)20-16(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyQPTHCPFJSXFRDJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.45
Rot. Bonds4

About 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid

2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid (PubChem CID 139071429) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid
PubChem CID139071429
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid
SMILESCSc1c(-c2ccccc2)oc2ccc(CC(=O)O)cc12
InChIInChI=1S/C17H14O3S/c1-21-17-13-9-11(10-15(18)19)7-8-14(13)20-16(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyQPTHCPFJSXFRDJ-UHFFFAOYSA-N
XLogP4.45
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide
CID 24947585
5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
CID 57498451
methyl 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetate
CID 24946848
2-(2-fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran
CID 139085479
methane;2-(3-phenyl-2,1-benzoxazol-6-yl)acetic acid
CID 70358375
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877
2-(3-ethyl-1,2-benzoxazol-5-yl)acetic acid
CID 105457087
2-(3-methyl-4-phenylphenyl)acetic acid
CID 18793942
5-methyl-3-(4-methylphenyl)sulfanyl-2-phenyl-1-benzofuran
CID 102585445
6-[(dimethylamino)methyl]-3-methyl-2-phenylchromen-4-one
CID 27708
2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid
CID 59275256
2,3-diphenyl-1-benzofuran;2-hydroxyacetic acid
CID 70599531

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid?
The IUPAC name of 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid (CID 139071429) is 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid.
What is the SMILES notation for 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid?
The canonical SMILES for 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid is CSc1c(-c2ccccc2)oc2ccc(CC(=O)O)cc12.
What is the InChIKey of 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid?
The InChIKey is QPTHCPFJSXFRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-21-17-13-9-11(10-15(18)19)7-8-14(13)20-16(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid?
2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid has a molecular weight of 298.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid is sourced from PubChem (CID 139071429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).