(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide

C17H15N3OS — CID 2583293

IUPAC(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H15N3OS/c1-22-13-9-6-12(7-10-13)8-11-16(21)20-17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b11-8+
InChIKeyDEQHAUAZPAUEPA-DHZHZOJOSA-N
MW309.39 g/mol
LogP3.94
Rot. Bonds4

About (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 2583293) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID2583293
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H15N3OS/c1-22-13-9-6-12(7-10-13)8-11-16(21)20-17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b11-8+
InChIKeyDEQHAUAZPAUEPA-DHZHZOJOSA-N
XLogP3.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 31494043
(E)-N-(1H-benzimidazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2583795
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
N-(1H-benzimidazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4812617
(Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide
CID 60575761
(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 134009273
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 8927995
4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002526
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6012174
3-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-N-hydroxyprop-2-enamide
CID 75030713
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
(Z)-N-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 141167180

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 2583293) is (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is DEQHAUAZPAUEPA-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-22-13-9-6-12(7-10-13)8-11-16(21)20-17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b11-8+.
What are the key properties of (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 309.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 2583293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).