1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide

C13H13N3O3S — CID 18102066

IUPAC1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
SMILESCSc1cccc(NC(=O)c2cc([N+](=O)[O-])cn2C)c1
InChIInChI=1S/C13H13N3O3S/c1-15-8-10(16(18)19)7-12(15)13(17)14-9-4-3-5-11(6-9)20-2/h3-8H,1-2H3,(H,14,17)
InChIKeyHROYDGUWWUTWBM-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.91
Rot. Bonds4

About 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide

1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide (PubChem CID 18102066) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
PubChem CID18102066
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
SMILESCSc1cccc(NC(=O)c2cc([N+](=O)[O-])cn2C)c1
InChIInChI=1S/C13H13N3O3S/c1-15-8-10(16(18)19)7-12(15)13(17)14-9-4-3-5-11(6-9)20-2/h3-8H,1-2H3,(H,14,17)
InChIKeyHROYDGUWWUTWBM-UHFFFAOYSA-N
XLogP2.91
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.91
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

ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
CID 154032289
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 43599966
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
N-(3-methylsulfanylphenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 18084983
N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102003
N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide
CID 175652016
N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60698274
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide (CID 18102066) is 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide is CSc1cccc(NC(=O)c2cc([N+](=O)[O-])cn2C)c1.
What is the InChIKey of 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide?
The InChIKey is HROYDGUWWUTWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-15-8-10(16(18)19)7-12(15)13(17)14-9-4-3-5-11(6-9)20-2/h3-8H,1-2H3,(H,14,17).
What are the key properties of 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide?
1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 18102066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).