N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide

C20H18N2O3S — CID 46443466

IUPACN-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O3S/c1-14-18(22(24)25)12-19(26-14)20(23)21-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,17H,13H2,1H3,(H,21,23)
InChIKeyIHTMEIOULVWFMR-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.53
Rot. Bonds6

About N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide

N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 46443466) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID46443466
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O3S/c1-14-18(22(24)25)12-19(26-14)20(23)21-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,17H,13H2,1H3,(H,21,23)
InChIKeyIHTMEIOULVWFMR-UHFFFAOYSA-N
XLogP4.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111472003
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 111697277
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46460689
5-methyl-4-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
CID 46476097
5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
5-methyl-4-nitro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]thiophene-2-carboxamide
CID 51133786
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46671339
N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 47047327

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide (CID 46443466) is N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is IHTMEIOULVWFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-14-18(22(24)25)12-19(26-14)20(23)21-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,17H,13H2,1H3,(H,21,23).
What are the key properties of N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide?
N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 46443466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).