2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone

C17H18N4O3S — CID 3778284

IUPAC2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C17H18N4O3S/c1-2-3-8-19-13-6-4-5-7-14(13)20(17(19)18)10-15(22)16-9-12(11-25-16)21(23)24/h4-7,9,11,18H,2-3,8,10H2,1H3/b18-17+
InChIKeyOEANWQRVJUGTTE-ISLYRVAYSA-N
MW358.42 g/mol
LogP3.57
Rot. Bonds7

About 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone

2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone (PubChem CID 3778284) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone
PubChem CID3778284
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C17H18N4O3S/c1-2-3-8-19-13-6-4-5-7-14(13)20(17(19)18)10-15(22)16-9-12(11-25-16)21(23)24/h4-7,9,11,18H,2-3,8,10H2,1H3/b18-17+
InChIKeyOEANWQRVJUGTTE-ISLYRVAYSA-N
XLogP3.57
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone?
The IUPAC name of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone (CID 3778284) is 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone?
The canonical SMILES for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone is [H]/N=c1\n(CCCC)c2ccccc2n1CC(=O)c1cc([N+](=O)[O-])cs1.
What is the InChIKey of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone?
The InChIKey is OEANWQRVJUGTTE-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-2-3-8-19-13-6-4-5-7-14(13)20(17(19)18)10-15(22)16-9-12(11-25-16)21(23)24/h4-7,9,11,18H,2-3,8,10H2,1H3/b18-17+.
What are the key properties of 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone?
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone has a molecular weight of 358.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-nitrothiophen-2-yl)ethanone is sourced from PubChem (CID 3778284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).