(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid

C13H12O2S — CID 170872982

IUPAC(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESC/C(=C\c1sc2ccccc2c1C)C(=O)O
InChIInChI=1S/C13H12O2S/c1-8(13(14)15)7-12-9(2)10-5-3-4-6-11(10)16-12/h3-7H,1-2H3,(H,14,15)/b8-7+
InChIKeyAUTSWBYJEWAEDG-BQYQJAHWSA-N
MW232.30 g/mol
LogP3.70
Rot. Bonds2

About (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid

(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid (PubChem CID 170872982) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
PubChem CID170872982
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESC/C(=C\c1sc2ccccc2c1C)C(=O)O
InChIInChI=1S/C13H12O2S/c1-8(13(14)15)7-12-9(2)10-5-3-4-6-11(10)16-12/h3-7H,1-2H3,(H,14,15)/b8-7+
InChIKeyAUTSWBYJEWAEDG-BQYQJAHWSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
[(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enyl]boronic acid
CID 144583110
2-methoxy-5-(3-methyl-1-benzothiophen-2-yl)penta-2,4-dienoate
CID 131721647
(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid
CID 170873106
3-methyl-2-[(2-methylidene-1-benzothiophen-3-ylidene)methyl]-1-benzothiophene
CID 91256916
2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid
CID 170895361
2-methylprop-2-enoic acid;thioxanthen-9-one
CID 174860771
(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 116866126
N-[(3-methyl-1-benzothiophen-2-yl)methyl]acetamide
CID 134965544
(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid
CID 10376801

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid (CID 170872982) is (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid is C/C(=C\c1sc2ccccc2c1C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
The InChIKey is AUTSWBYJEWAEDG-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12O2S/c1-8(13(14)15)7-12-9(2)10-5-3-4-6-11(10)16-12/h3-7H,1-2H3,(H,14,15)/b8-7+.
What are the key properties of (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid?
(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid has a molecular weight of 232.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 170872982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).