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

C17H17N3O6S — CID 4991576

IUPACethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C(N)=O)c1C
InChIInChI=1S/C17H17N3O6S/c1-4-26-17(23)12-9(3)13(14(18)21)27-16(12)19-15(22)10-5-6-11(20(24)25)8(2)7-10/h5-7H,4H2,1-3H3,(H2,18,21)(H,19,22)
InChIKeyRSLVTAMMKYYFMF-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.80
Rot. Bonds6

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

ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 4991576) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID4991576
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C(N)=O)c1C
InChIInChI=1S/C17H17N3O6S/c1-4-26-17(23)12-9(3)13(14(18)21)27-16(12)19-15(22)10-5-6-11(20(24)25)8(2)7-10/h5-7H,4H2,1-3H3,(H2,18,21)(H,19,22)
InChIKeyRSLVTAMMKYYFMF-UHFFFAOYSA-N
XLogP2.80
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
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 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 19182096
ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3587276
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021508
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2167844
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 4991576) is ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is RSLVTAMMKYYFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-4-26-17(23)12-9(3)13(14(18)21)27-16(12)19-15(22)10-5-6-11(20(24)25)8(2)7-10/h5-7H,4H2,1-3H3,(H2,18,21)(H,19,22).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4991576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).