[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

C23H19N3O7S — CID 41385776

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)c2cccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O7S/c1-25-11-5-8-17(25)22(29)24-20(27)13-33-23(30)16-7-4-3-6-15(16)21(28)14-9-10-19(34-2)18(12-14)26(31)32/h3-12H,13H2,1-2H3,(H,24,27,29)
InChIKeyCNFOZPWHCHLIAE-UHFFFAOYSA-N
MW481.49 g/mol
LogP3.00
Rot. Bonds8

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (PubChem CID 41385776) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
PubChem CID41385776
Molecular FormulaC23H19N3O7S
Molecular Weight481.49 g/mol
Exact Mass481.09
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)c2cccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O7S/c1-25-11-5-8-17(25)22(29)24-20(27)13-33-23(30)16-7-4-3-6-15(16)21(28)14-9-10-19(34-2)18(12-14)26(31)32/h3-12H,13H2,1-2H3,(H,24,27,29)
InChIKeyCNFOZPWHCHLIAE-UHFFFAOYSA-N
XLogP3.00
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 42983727
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16958625
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7866067
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7257245
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16959890
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 7791935
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7261632
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 4821422
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41250909
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2647311
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
CID 2642847

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (CID 41385776) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is CSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)c2cccn2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The InChIKey is CNFOZPWHCHLIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7S/c1-25-11-5-8-17(25)22(29)24-20(27)13-33-23(30)16-7-4-3-6-15(16)21(28)14-9-10-19(34-2)18(12-14)26(31)32/h3-12H,13H2,1-2H3,(H,24,27,29).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate has a molecular weight of 481.49 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 41385776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).