4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid

C17H18O2S — CID 6436049

IUPAC4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(C)C)s1
InChIInChI=1S/C17H18O2S/c1-11(2)15-8-9-16(20-15)12(3)10-13-4-6-14(7-5-13)17(18)19/h4-11H,1-3H3,(H,18,19)/b12-10+
InChIKeyGDDUESKGWJTHLR-ZRDIBKRKSA-N
MW286.40 g/mol
LogP5.13
Rot. Bonds4

About 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid

4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 6436049) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid
PubChem CID6436049
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(C)C)s1
InChIInChI=1S/C17H18O2S/c1-11(2)15-8-9-16(20-15)12(3)10-13-4-6-14(7-5-13)17(18)19/h4-11H,1-3H3,(H,18,19)/b12-10+
InChIKeyGDDUESKGWJTHLR-ZRDIBKRKSA-N
XLogP5.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Suprofen
CID 5359
Tiaprofenic Acid
CID 5468
Benzo(b)thiophene-2-carboxylic acid
CID 95864
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
4,5-Dimethylthiophene-2-carboxylic acid
CID 2769634
Indralin
CID 6366726
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2063443

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid (CID 6436049) is 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(C)C)s1.
What is the InChIKey of 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is GDDUESKGWJTHLR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H18O2S/c1-11(2)15-8-9-16(20-15)12(3)10-13-4-6-14(7-5-13)17(18)19/h4-11H,1-3H3,(H,18,19)/b12-10+.
What are the key properties of 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 286.40 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 6436049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).