2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid

C15H18O2S — CID 84742718

IUPAC2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid
SMILESCc1c(CC(=O)O)sc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C15H18O2S/c1-9-11-7-10(15(2,3)4)5-6-12(11)18-13(9)8-14(16)17/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyAVSBLNQPDWZQDE-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.13
Rot. Bonds2

About 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid

2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid (PubChem CID 84742718) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid
PubChem CID84742718
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid
SMILESCc1c(CC(=O)O)sc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C15H18O2S/c1-9-11-7-10(15(2,3)4)5-6-12(11)18-13(9)8-14(16)17/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyAVSBLNQPDWZQDE-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155242
(E)-3-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 84743269
N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049637
3-bromo-5-tert-butyl-1-benzothiophene-2-carboxylic acid
CID 84744417
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
5-tert-butyl-3-cyclopropyl-1-benzothiophene-2-carboxylic acid
CID 114359249
(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methanamine
CID 114377858
(5-tert-butyl-3-propyl-1-benzothiophen-2-yl)methanamine
CID 114377842
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
1-(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)-N-methylmethanamine
CID 114377850
methyl 2-(3-methyl-1-benzothiophen-2-yl)acetate
CID 70535480
2-tert-butylthioxanthen-9-one
CID 15593710

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid?
The IUPAC name of 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid (CID 84742718) is 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid?
The canonical SMILES for 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid is Cc1c(CC(=O)O)sc2ccc(C(C)(C)C)cc12.
What is the InChIKey of 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid?
The InChIKey is AVSBLNQPDWZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-9-11-7-10(15(2,3)4)5-6-12(11)18-13(9)8-14(16)17/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid?
2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid has a molecular weight of 262.37 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)acetic acid is sourced from PubChem (CID 84742718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).