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

C14H11BrO3S2 — CID 79140147

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCC2Cc3cc(Br)ccc3O2)cs1
InChIInChI=1S/C14H11BrO3S2/c15-9-1-2-12-8(3-9)4-10(18-12)6-19-11-5-13(14(16)17)20-7-11/h1-3,5,7,10H,4,6H2,(H,16,17)
InChIKeyDVEBDJLJLUAMDO-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.30
Rot. Bonds4

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

4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79140147) has the molecular formula C14H11BrO3S2 and a molecular weight of 371.28 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79140147
Molecular FormulaC14H11BrO3S2
Molecular Weight371.28 g/mol
Exact Mass369.93
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCC2Cc3cc(Br)ccc3O2)cs1
InChIInChI=1S/C14H11BrO3S2/c15-9-1-2-12-8(3-9)4-10(18-12)6-19-11-5-13(14(16)17)20-7-11/h1-3,5,7,10H,4,6H2,(H,16,17)
InChIKeyDVEBDJLJLUAMDO-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79140147) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCC2Cc3cc(Br)ccc3O2)cs1.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is DVEBDJLJLUAMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S2/c15-9-1-2-12-8(3-9)4-10(18-12)6-19-11-5-13(14(16)17)20-7-11/h1-3,5,7,10H,4,6H2,(H,16,17).
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 371.28 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79140147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).