N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C20H14N4O3S — CID 5127235

IUPACN-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H14N4O3S/c25-18(10-8-15-9-11-19(28-15)24(26)27)21-14-5-3-4-13(12-14)20-22-16-6-1-2-7-17(16)23-20/h1-12H,(H,21,25)(H,22,23)
InChIKeyOOTYXLRETCXESE-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.85
Rot. Bonds5

About N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 5127235) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID5127235
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC NameN-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H14N4O3S/c25-18(10-8-15-9-11-19(28-15)24(26)27)21-14-5-3-4-13(12-14)20-22-16-6-1-2-7-17(16)23-20/h1-12H,(H,21,25)(H,22,23)
InChIKeyOOTYXLRETCXESE-UHFFFAOYSA-N
XLogP4.85
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 876025
(E)-N-(3-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6018482
(E)-N-(3-nitrophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 129245213
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 3299542
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-methylpropanamide
CID 763445
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4134984
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,6-difluorobenzamide
CID 3706187
N-[3-(1H-benzimidazol-2-yl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119832390
N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4152781
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,5-dimethylbenzamide
CID 969400
dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568180
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5098329

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 5127235) is N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1cccc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is OOTYXLRETCXESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-18(10-8-15-9-11-19(28-15)24(26)27)21-14-5-3-4-13(12-14)20-22-16-6-1-2-7-17(16)23-20/h1-12H,(H,21,25)(H,22,23).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 390.42 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 5127235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).