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

C15H13N3O6S — CID 44918659

IUPACmethyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1C
InChIInChI=1S/C15H13N3O6S/c1-7-10(12(16)19)14(25-11(7)15(21)24-2)17-13(20)8-3-5-9(6-4-8)18(22)23/h3-6H,1-2H3,(H2,16,19)(H,17,20)
InChIKeyYVLOOLMWKNUBRD-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.10
Rot. Bonds5

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

methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate (PubChem CID 44918659) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate
PubChem CID44918659
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Namemethyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1C
InChIInChI=1S/C15H13N3O6S/c1-7-10(12(16)19)14(25-11(7)15(21)24-2)17-13(20)8-3-5-9(6-4-8)18(22)23/h3-6H,1-2H3,(H2,16,19)(H,17,20)
InChIKeyYVLOOLMWKNUBRD-UHFFFAOYSA-N
XLogP2.10
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.10
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

4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17062815
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504
methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 44918674
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
dimethyl 5-[[4-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41085326
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4991576

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate (CID 44918659) is methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1C.
What is the InChIKey of methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is YVLOOLMWKNUBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c1-7-10(12(16)19)14(25-11(7)15(21)24-2)17-13(20)8-3-5-9(6-4-8)18(22)23/h3-6H,1-2H3,(H2,16,19)(H,17,20).
What are the key properties of methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate?
methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 363.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 44918659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).