N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide

C14H14N2O3S — CID 18113997

IUPACN-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
SMILESCc1ccccc1CN(C)C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H14N2O3S/c1-10-5-3-4-6-11(10)9-15(2)14(17)12-7-8-13(20-12)16(18)19/h3-8H,9H2,1-2H3
InChIKeyYDPSHRMAXSPRFT-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.24
Rot. Bonds4

About N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide

N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide (PubChem CID 18113997) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
PubChem CID18113997
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
SMILESCc1ccccc1CN(C)C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H14N2O3S/c1-10-5-3-4-6-11(10)9-15(2)14(17)12-7-8-13(20-12)16(18)19/h3-8H,9H2,1-2H3
InChIKeyYDPSHRMAXSPRFT-UHFFFAOYSA-N
XLogP3.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
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-methyl-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 38075077
5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide
CID 46399191
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 31240712
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7605061
4-amino-N,5-dimethyl-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 61094456
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 18115818
5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 61077053
N,2,4-trimethyl-N-[(2-methylphenyl)methyl]benzamide
CID 134028537
N-[5-[methyl-[(2-methylphenyl)methyl]carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 51331595
4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide
CID 112819464

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide (CID 18113997) is N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide is Cc1ccccc1CN(C)C(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is YDPSHRMAXSPRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-10-5-3-4-6-11(10)9-15(2)14(17)12-7-8-13(20-12)16(18)19/h3-8H,9H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide?
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 290.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 18113997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).