2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid

C26H20O2S — CID 57339736

IUPAC2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid
SMILESCCC1=C(CC(=O)O)c2cc(C#Cc3ccccc3)ccc2/C1=C\c1ccsc1
InChIInChI=1S/C26H20O2S/c1-2-21-23(15-20-12-13-29-17-20)22-11-10-19(9-8-18-6-4-3-5-7-18)14-24(22)25(21)16-26(27)28/h3-7,10-15,17H,2,16H2,1H3,(H,27,28)/b23-15-
InChIKeyAICXCFWUXHWTKP-HAHDFKILSA-N
MW396.51 g/mol
LogP6.34
Rot. Bonds4

About 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid

2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid (PubChem CID 57339736) has the molecular formula C26H20O2S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid
PubChem CID57339736
Molecular FormulaC26H20O2S
Molecular Weight396.51 g/mol
Exact Mass396.12
IUPAC Name2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid
SMILESCCC1=C(CC(=O)O)c2cc(C#Cc3ccccc3)ccc2/C1=C\c1ccsc1
InChIInChI=1S/C26H20O2S/c1-2-21-23(15-20-12-13-29-17-20)22-11-10-19(9-8-18-6-4-3-5-7-18)14-24(22)25(21)16-26(27)28/h3-7,10-15,17H,2,16H2,1H3,(H,27,28)/b23-15-
InChIKeyAICXCFWUXHWTKP-HAHDFKILSA-N
XLogP6.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid (CID 57339736) is 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid is CCC1=C(CC(=O)O)c2cc(C#Cc3ccccc3)ccc2/C1=C\c1ccsc1.
What is the InChIKey of 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid?
The InChIKey is AICXCFWUXHWTKP-HAHDFKILSA-N. The full InChI is InChI=1S/C26H20O2S/c1-2-21-23(15-20-12-13-29-17-20)22-11-10-19(9-8-18-6-4-3-5-7-18)14-24(22)25(21)16-26(27)28/h3-7,10-15,17H,2,16H2,1H3,(H,27,28)/b23-15-.
What are the key properties of 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid?
2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid has a molecular weight of 396.51 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-2-ethyl-6-(2-phenylethynyl)-3-(thiophen-3-ylmethylidene)inden-1-yl]acetic acid is sourced from PubChem (CID 57339736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).