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

C22H19N3O6S — CID 17062815

IUPACmethyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C22H19N3O6S/c1-13-17(22(28)31-2)21(24-19(26)15-8-10-16(11-9-15)25(29)30)32-18(13)20(27)23-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyPJHYZYGVGYEKRM-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.93
Rot. Bonds7

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

methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 17062815) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID17062815
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC Namemethyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C22H19N3O6S/c1-13-17(22(28)31-2)21(24-19(26)15-8-10-16(11-9-15)25(29)30)32-18(13)20(27)23-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyPJHYZYGVGYEKRM-UHFFFAOYSA-N
XLogP3.93
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.93
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

methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 44918659
methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910749
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062524
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504
ethyl 5-(benzylcarbamoyl)-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17065063
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
methyl 5-(benzylcarbamoyl)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17064979
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 17062815) is methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)NCc2ccccc2)c1C.
What is the InChIKey of methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is PJHYZYGVGYEKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-13-17(22(28)31-2)21(24-19(26)15-8-10-16(11-9-15)25(29)30)32-18(13)20(27)23-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 17062815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).