2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid

C20H22O4S — CID 18360875

IUPAC2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid
SMILESCC1c2ccccc2S(=O)(=O)C1C(CCCc1ccccc1)C(=O)O
InChIInChI=1S/C20H22O4S/c1-14-16-11-5-6-13-18(16)25(23,24)19(14)17(20(21)22)12-7-10-15-8-3-2-4-9-15/h2-6,8-9,11,13-14,17,19H,7,10,12H2,1H3,(H,21,22)
InChIKeyLOSFZHUVBCRTEZ-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.67
Rot. Bonds6

About 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid

2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid (PubChem CID 18360875) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid
PubChem CID18360875
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid
SMILESCC1c2ccccc2S(=O)(=O)C1C(CCCc1ccccc1)C(=O)O
InChIInChI=1S/C20H22O4S/c1-14-16-11-5-6-13-18(16)25(23,24)19(14)17(20(21)22)12-7-10-15-8-3-2-4-9-15/h2-6,8-9,11,13-14,17,19H,7,10,12H2,1H3,(H,21,22)
InChIKeyLOSFZHUVBCRTEZ-UHFFFAOYSA-N
XLogP3.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid?
The IUPAC name of 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid (CID 18360875) is 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid is CC1c2ccccc2S(=O)(=O)C1C(CCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid?
The InChIKey is LOSFZHUVBCRTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-14-16-11-5-6-13-18(16)25(23,24)19(14)17(20(21)22)12-7-10-15-8-3-2-4-9-15/h2-6,8-9,11,13-14,17,19H,7,10,12H2,1H3,(H,21,22).
What are the key properties of 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid?
2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid has a molecular weight of 358.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)-5-phenylpentanoic acid is sourced from PubChem (CID 18360875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).