2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid

C23H15NO4S — CID 58337803

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
SMILESO=C(Cc1scc(-c2c[nH]c3ccccc23)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C23H15NO4S/c25-18(20-9-13-5-1-4-8-19(13)28-20)10-21-22(23(26)27)16(12-29-21)15-11-24-17-7-3-2-6-14(15)17/h1-9,11-12,24H,10H2,(H,26,27)
InChIKeyVJISSLAQSNCYQZ-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.77
Rot. Bonds5

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid (PubChem CID 58337803) has the molecular formula C23H15NO4S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
PubChem CID58337803
Molecular FormulaC23H15NO4S
Molecular Weight401.44 g/mol
Exact Mass401.07
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
SMILESO=C(Cc1scc(-c2c[nH]c3ccccc23)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C23H15NO4S/c25-18(20-9-13-5-1-4-8-19(13)28-20)10-21-22(23(26)27)16(12-29-21)15-11-24-17-7-3-2-6-14(15)17/h1-9,11-12,24H,10H2,(H,26,27)
InChIKeyVJISSLAQSNCYQZ-UHFFFAOYSA-N
XLogP5.77
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid (CID 58337803) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid is O=C(Cc1scc(-c2c[nH]c3ccccc23)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid?
The InChIKey is VJISSLAQSNCYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO4S/c25-18(20-9-13-5-1-4-8-19(13)28-20)10-21-22(23(26)27)16(12-29-21)15-11-24-17-7-3-2-6-14(15)17/h1-9,11-12,24H,10H2,(H,26,27).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58337803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).