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

CID 698230
CID 698230
CID 841141
CID 841141
CID 846267
CID 846267
CID 1757274
CID 1757274
CID 2876601
CID 2876601
CID 1023160
CID 1023160
CID 829010
CID 829010
CID 1084374
CID 1084374
CID 1130849
CID 1130849
CID 1130885
CID 1130885
CID 1194512
CID 1194512
CID 1373890
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).