4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid

C24H23ClO4S — CID 46931695

IUPAC4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC(C)C1=C(CCC(=O)c2cccc3c2CC(C(=O)O)C3)S(=O)c2ccc(Cl)cc21
InChIInChI=1S/C24H23ClO4S/c1-13(2)23-19-12-16(25)6-8-21(19)30(29)22(23)9-7-20(26)17-5-3-4-14-10-15(24(27)28)11-18(14)17/h3-6,8,12-13,15H,7,9-11H2,1-2H3,(H,27,28)
InChIKeyRWSLQBSTAMFROE-UHFFFAOYSA-N
MW442.96 g/mol
LogP5.29
Rot. Bonds6

About 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid

4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 46931695) has the molecular formula C24H23ClO4S and a molecular weight of 442.96 g/mol. Its IUPAC name is 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID46931695
Molecular FormulaC24H23ClO4S
Molecular Weight442.96 g/mol
Exact Mass442.10
IUPAC Name4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCC(C)C1=C(CCC(=O)c2cccc3c2CC(C(=O)O)C3)S(=O)c2ccc(Cl)cc21
InChIInChI=1S/C24H23ClO4S/c1-13(2)23-19-12-16(25)6-8-21(19)30(29)22(23)9-7-20(26)17-5-3-4-14-10-15(24(27)28)11-18(14)17/h3-6,8,12-13,15H,7,9-11H2,1-2H3,(H,27,28)
InChIKeyRWSLQBSTAMFROE-UHFFFAOYSA-N
XLogP5.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 46931695) is 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid is CC(C)C1=C(CCC(=O)c2cccc3c2CC(C(=O)O)C3)S(=O)c2ccc(Cl)cc21.
What is the InChIKey of 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is RWSLQBSTAMFROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO4S/c1-13(2)23-19-12-16(25)6-8-21(19)30(29)22(23)9-7-20(26)17-5-3-4-14-10-15(24(27)28)11-18(14)17/h3-6,8,12-13,15H,7,9-11H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 442.96 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-1-oxo-3-propan-2-yl-1-benzothiophen-2-yl)propanoyl]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 46931695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).