N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

C14H14N2O4S — CID 47047327

IUPACN-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCOCc1ccccc1NC(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C14H14N2O4S/c1-9-12(16(18)19)7-13(21-9)14(17)15-11-6-4-3-5-10(11)8-20-2/h3-7H,8H2,1-2H3,(H,15,17)
InChIKeyLGICPQJJZIFVKG-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 47047327) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID47047327
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCOCc1ccccc1NC(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C14H14N2O4S/c1-9-12(16(18)19)7-13(21-9)14(17)15-11-6-4-3-5-10(11)8-20-2/h3-7H,8H2,1-2H3,(H,15,17)
InChIKeyLGICPQJJZIFVKG-UHFFFAOYSA-N
XLogP3.36
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 119439963
5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide
CID 31826641
5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 31814497
N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46443466
2-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]phenyl]acetic acid
CID 62534584
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
CID 55850175
N'-(4-ethoxybenzoyl)-5-methyl-4-nitrothiophene-2-carbohydrazide
CID 46586432
N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide
CID 39299357
4-ethyl-5-methyl-N-[2-(2-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9278788
4-amino-N-[2-(methoxymethyl)phenyl]-3-methylbenzamide
CID 43701008

Frequently Asked Questions

What is the IUPAC name of N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 47047327) is N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is COCc1ccccc1NC(=O)c1cc([N+](=O)[O-])c(C)s1.
What is the InChIKey of N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is LGICPQJJZIFVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-12(16(18)19)7-13(21-9)14(17)15-11-6-4-3-5-10(11)8-20-2/h3-7H,8H2,1-2H3,(H,15,17).
What are the key properties of N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 306.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 47047327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).