(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C30H23N5OS — CID 6081132

IUPAC(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(NCc1ccccc1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H23N5OS/c36-30(31-19-21-10-3-1-4-11-21)24(29-32-25-14-7-8-15-26(25)33-29)18-22-20-35(23-12-5-2-6-13-23)34-28(22)27-16-9-17-37-27/h1-18,20H,19H2,(H,31,36)(H,32,33)/b24-18+
InChIKeyXXLXBWAZTKDGKE-HKOYGPOVSA-N
MW501.62 g/mol
LogP6.33
Rot. Bonds7

About (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 6081132) has the molecular formula C30H23N5OS and a molecular weight of 501.62 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID6081132
Molecular FormulaC30H23N5OS
Molecular Weight501.62 g/mol
Exact Mass501.16
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(NCc1ccccc1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H23N5OS/c36-30(31-19-21-10-3-1-4-11-21)24(29-32-25-14-7-8-15-26(25)33-29)18-22-20-35(23-12-5-2-6-13-23)34-28(22)27-16-9-17-37-27/h1-18,20H,19H2,(H,31,36)(H,32,33)/b24-18+
InChIKeyXXLXBWAZTKDGKE-HKOYGPOVSA-N
XLogP6.33
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.33
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 (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 6081132) is (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is O=C(NCc1ccccc1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is XXLXBWAZTKDGKE-HKOYGPOVSA-N. The full InChI is InChI=1S/C30H23N5OS/c36-30(31-19-21-10-3-1-4-11-21)24(29-32-25-14-7-8-15-26(25)33-29)18-22-20-35(23-12-5-2-6-13-23)34-28(22)27-16-9-17-37-27/h1-18,20H,19H2,(H,31,36)(H,32,33)/b24-18+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 501.62 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 6081132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).