2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid

C13H12O2S — CID 84695893

IUPAC2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid
SMILESO=C(O)Cc1cccc2scc(C3CC3)c12
InChIInChI=1S/C13H12O2S/c14-12(15)6-9-2-1-3-11-13(9)10(7-16-11)8-4-5-8/h1-3,7-8H,4-6H2,(H,14,15)
InChIKeyPUIKKGKBJUSOFN-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.41
Rot. Bonds3

About 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid

2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid (PubChem CID 84695893) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid
PubChem CID84695893
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid
SMILESO=C(O)Cc1cccc2scc(C3CC3)c12
InChIInChI=1S/C13H12O2S/c14-12(15)6-9-2-1-3-11-13(9)10(7-16-11)8-4-5-8/h1-3,7-8H,4-6H2,(H,14,15)
InChIKeyPUIKKGKBJUSOFN-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
CID 117171039
4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779594
3-cyclopropyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 135385898
3-cyclopropyl-1-benzothiophene-5-carboxylic acid
CID 84683832
3-(4-methoxy-1-benzothiophen-3-yl)propanoic acid
CID 117119346
2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid
CID 91881999
4-bromo-3-(fluoromethyl)-1-benzothiophene
CID 84704838
2-[(2-cyclopropylphenyl)methylamino]acetic acid
CID 79979274
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171010
[4-(aminomethyl)-1-benzothiophen-3-yl]methanol
CID 117170804
2-[1-[(2-cyclopropylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79983220
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid?
The IUPAC name of 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid (CID 84695893) is 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid.
What is the SMILES notation for 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid?
The canonical SMILES for 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid is O=C(O)Cc1cccc2scc(C3CC3)c12.
What is the InChIKey of 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid?
The InChIKey is PUIKKGKBJUSOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-12(15)6-9-2-1-3-11-13(9)10(7-16-11)8-4-5-8/h1-3,7-8H,4-6H2,(H,14,15).
What are the key properties of 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid?
2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid has a molecular weight of 232.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid is sourced from PubChem (CID 84695893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).