2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide

C19H19N3O3S — CID 112820581

IUPAC2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide
SMILESCc1ccc(C)n1-c1sccc1C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O3S/c1-13-8-9-14(2)21(13)19-16(10-11-26-19)18(23)20(3)12-15-6-4-5-7-17(15)22(24)25/h4-11H,12H2,1-3H3
InChIKeyCEIPAIBYOCRSKI-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.34
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide

2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide (PubChem CID 112820581) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide
PubChem CID112820581
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide
SMILESCc1ccc(C)n1-c1sccc1C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O3S/c1-13-8-9-14(2)21(13)19-16(10-11-26-19)18(23)20(3)12-15-6-4-5-7-17(15)22(24)25/h4-11H,12H2,1-3H3
InChIKeyCEIPAIBYOCRSKI-UHFFFAOYSA-N
XLogP4.34
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
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-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide
CID 46399191
3-fluoro-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-4-carboxamide
CID 115645822
N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46399431
2-[2-[methyl-[(2-nitrophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115586778
4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide
CID 112819464
1-(4-fluorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413058
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413085
N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
CID 112726699
N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 39142612
7-fluoro-N,2-dimethyl-N-[(2-nitrophenyl)methyl]quinoline-4-carboxamide
CID 46687409

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide (CID 112820581) is 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide is Cc1ccc(C)n1-c1sccc1C(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide?
The InChIKey is CEIPAIBYOCRSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-8-9-14(2)21(13)19-16(10-11-26-19)18(23)20(3)12-15-6-4-5-7-17(15)22(24)25/h4-11H,12H2,1-3H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide?
2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 112820581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).