2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid

C23H16N4O2S — CID 5115929

IUPAC2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H16N4O2S/c28-23(29)17(22-24-18-9-4-5-10-19(18)25-22)13-15-14-27(16-7-2-1-3-8-16)26-21(15)20-11-6-12-30-20/h1-14H,(H,24,25)(H,28,29)
InChIKeyLMIINLDXYQEAOQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.10
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid

2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 5115929) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
PubChem CID5115929
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H16N4O2S/c28-23(29)17(22-24-18-9-4-5-10-19(18)25-22)13-15-14-27(16-7-2-1-3-8-16)26-21(15)20-11-6-12-30-20/h1-14H,(H,24,25)(H,28,29)
InChIKeyLMIINLDXYQEAOQ-UHFFFAOYSA-N
XLogP5.10
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid (CID 5115929) is 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid is O=C(O)C(=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is LMIINLDXYQEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S/c28-23(29)17(22-24-18-9-4-5-10-19(18)25-22)13-15-14-27(16-7-2-1-3-8-16)26-21(15)20-11-6-12-30-20/h1-14H,(H,24,25)(H,28,29).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid?
2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 412.47 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 5115929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).