2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid

C18H14O5S2 — CID 21268535

IUPAC2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccsc23)cc1
InChIInChI=1S/C18H14O5S2/c1-25(22,23)14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-24-18(13)15/h2-9H,10H2,1H3,(H,19,20)
InChIKeyGHWHVVJTXHFALQ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.16
Rot. Bonds5

About 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid

2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid (PubChem CID 21268535) has the molecular formula C18H14O5S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid
PubChem CID21268535
Molecular FormulaC18H14O5S2
Molecular Weight374.44 g/mol
Exact Mass374.03
IUPAC Name2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccsc23)cc1
InChIInChI=1S/C18H14O5S2/c1-25(22,23)14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-24-18(13)15/h2-9H,10H2,1H3,(H,19,20)
InChIKeyGHWHVVJTXHFALQ-UHFFFAOYSA-N
XLogP3.16
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-(4-hexylbenzoyl)-1-benzothiophen-5-yl]acetic acid
CID 21268728
2-[4-(4-methylsulfonylbenzoyl)-6-(trifluoromethyl)naphthalen-2-yl]acetic acid
CID 46202635
ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
CID 59350811
(2,5-dimethylthiophen-3-yl)-(4-methylsulfonylphenyl)methanone
CID 43339488
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]acetic acid
CID 21268723
2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid
CID 143144501
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46203589
2-(3-chloro-5-methylsulfonylphenyl)acetic acid
CID 84706693
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 43337472
methylsulfonylbenzene;naphthalen-1-yl(phenyl)methanone
CID 174806443

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid?
The IUPAC name of 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid (CID 21268535) is 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid?
The canonical SMILES for 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid is CS(=O)(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccsc23)cc1.
What is the InChIKey of 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid?
The InChIKey is GHWHVVJTXHFALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S2/c1-25(22,23)14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-24-18(13)15/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid?
2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methylsulfonylbenzoyl)-1-benzothiophen-5-yl]acetic acid is sourced from PubChem (CID 21268535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).