2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid

C17H16O4S — CID 21268727

IUPAC2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)cc2c(c1C(=O)c1cccs1)OCC2
InChIInChI=1S/C17H16O4S/c1-9-12(10(2)17(19)20)8-11-5-6-21-16(11)14(9)15(18)13-4-3-7-22-13/h3-4,7-8,10H,5-6H2,1-2H3,(H,19,20)
InChIKeyLNNOPIDEDJIGFD-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.41
Rot. Bonds4

About 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid

2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (PubChem CID 21268727) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
PubChem CID21268727
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)cc2c(c1C(=O)c1cccs1)OCC2
InChIInChI=1S/C17H16O4S/c1-9-12(10(2)17(19)20)8-11-5-6-21-16(11)14(9)15(18)13-4-3-7-22-13/h3-4,7-8,10H,5-6H2,1-2H3,(H,19,20)
InChIKeyLNNOPIDEDJIGFD-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (CID 21268727) is 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is Cc1c(C(C)C(=O)O)cc2c(c1C(=O)c1cccs1)OCC2.
What is the InChIKey of 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The InChIKey is LNNOPIDEDJIGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-9-12(10(2)17(19)20)8-11-5-6-21-16(11)14(9)15(18)13-4-3-7-22-13/h3-4,7-8,10H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid has a molecular weight of 316.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 21268727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).