ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate

C18H19N3O6S — CID 999736

IUPACethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H19N3O6S/c1-5-27-18(24)13-10(2)14(17(23)20(3)4)28-16(13)19-15(22)11-7-6-8-12(9-11)21(25)26/h6-9H,5H2,1-4H3,(H,19,22)
InChIKeyNXZUGENOOSSOBC-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.10
Rot. Bonds6

About ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 999736) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID999736
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H19N3O6S/c1-5-27-18(24)13-10(2)14(17(23)20(3)4)28-16(13)19-15(22)11-7-6-8-12(9-11)21(25)26/h6-9H,5H2,1-4H3,(H,19,22)
InChIKeyNXZUGENOOSSOBC-UHFFFAOYSA-N
XLogP3.10
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
5-Carbamoyl-4-methyl-2-[[(3-nitrophenyl)-oxomethyl]amino]-3-thiophenecarboxylic acid methyl ester
CID 1757274
Ethyl 5-ethyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2876601
Methyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 1023160
5-[Anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester
CID 829010
Ethyl 5-amino-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1084374
2-(2-Fluoro-benzoylamino)-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 1130849
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 1130885
2-[[Cyclohexyl(oxo)methyl]amino]-4-(3-nitrophenyl)-3-thiophenecarboxylic acid ethyl ester
CID 1194512
5-[(3-Aminoanilino)-oxomethyl]-4-methyl-2-(1-oxobutylamino)-3-thiophenecarboxylic acid methyl ester
CID 1373890

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 999736) is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is NXZUGENOOSSOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-5-27-18(24)13-10(2)14(17(23)20(3)4)28-16(13)19-15(22)11-7-6-8-12(9-11)21(25)26/h6-9H,5H2,1-4H3,(H,19,22).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 999736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).