2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid

C14H14N2O2S — CID 54169661

IUPAC2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid
SMILESO=C(O)C=C1CCc2cc(Cn3ccnc3)sc2C1
InChIInChI=1S/C14H14N2O2S/c17-14(18)6-10-1-2-11-7-12(19-13(11)5-10)8-16-4-3-15-9-16/h3-4,6-7,9H,1-2,5,8H2,(H,17,18)
InChIKeyOUCRAIMASRITET-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.49
Rot. Bonds3

About 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid

2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid (PubChem CID 54169661) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid.

Molecular Properties

Compound Name2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid
PubChem CID54169661
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid
SMILESO=C(O)C=C1CCc2cc(Cn3ccnc3)sc2C1
InChIInChI=1S/C14H14N2O2S/c17-14(18)6-10-1-2-11-7-12(19-13(11)5-10)8-16-4-3-15-9-16/h3-4,6-7,9H,1-2,5,8H2,(H,17,18)
InChIKeyOUCRAIMASRITET-UHFFFAOYSA-N
XLogP2.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic 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

Imitrodast
CID 65922
2-Imidazol-1-ylmethyl-6,7-dihydro-benzo[b]thiophene-5-carboxylic acid
CID 13937678
2-Imidazol-1-ylmethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-5-carboxylic acid
CID 13937680
2-(2-Imidazol-1-yl-ethyl)-6,7-dihydro-benzo[b]thiophene-5-carboxylic acid
CID 13937687
2-Imidazol-1-ylmethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-6-carboxylic acid
CID 14071622
2-(Imidazol-1-yl-phenyl-methyl)-6,7-dihydro-benzo[b]thiophene-5-carboxylic acid
CID 14501971
Imitrodast Sodium
CID 23663981
2-[4-(Imidazol-1-ylmethyl)phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride
CID 12870453
7-Imidazol-1-ylmethyl-benzo[b]thiophene-2-carboxylic acid
CID 13663029
1-(5-Phenyl-thiophen-2-ylmethyl)-1H-imidazole
CID 53319147
2-(2-Imidazol-1-yl-ethyl)-4,5,6,7-tetrahydro-benzo[b]thiophene-6-carboxylic acid
CID 14501941
2-(2-Imidazol-1-yl-ethyl)-4,5,6,7-tetrahydro-benzo[b]thiophene-5-carboxylic acid
CID 44458914

Frequently Asked Questions

What is the IUPAC name of 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid?
The IUPAC name of 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid (CID 54169661) is 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid.
What is the SMILES notation for 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid?
The canonical SMILES for 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid is O=C(O)C=C1CCc2cc(Cn3ccnc3)sc2C1.
What is the InChIKey of 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid?
The InChIKey is OUCRAIMASRITET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-14(18)6-10-1-2-11-7-12(19-13(11)5-10)8-16-4-3-15-9-16/h3-4,6-7,9H,1-2,5,8H2,(H,17,18).
What are the key properties of 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid?
2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid has a molecular weight of 274.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(imidazol-1-ylmethyl)-5,7-dihydro-4H-1-benzothiophen-6-ylidene]acetic acid is sourced from PubChem (CID 54169661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).