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

C16H16N2O5S — CID 705597

IUPACmethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C)c1C
InChIInChI=1S/C16H16N2O5S/c1-8-7-11(5-6-12(8)18(21)22)14(19)17-15-13(16(20)23-4)9(2)10(3)24-15/h5-7H,1-4H3,(H,17,19)
InChIKeyZSRAXFNLTMSVDE-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.62
Rot. Bonds4

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

methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 705597) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID705597
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Namemethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C)c1C
InChIInChI=1S/C16H16N2O5S/c1-8-7-11(5-6-12(8)18(21)22)14(19)17-15-13(16(20)23-4)9(2)10(3)24-15/h5-7H,1-4H3,(H,17,19)
InChIKeyZSRAXFNLTMSVDE-UHFFFAOYSA-N
XLogP3.62
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19211648
ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4991576
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 19182096
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197
propan-2-yl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3678842
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 5044176
methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7287254
methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17379303
methyl 4,5-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-3-carboxylate
CID 7287248
ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021508

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 705597) is methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is ZSRAXFNLTMSVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-8-7-11(5-6-12(8)18(21)22)14(19)17-15-13(16(20)23-4)9(2)10(3)24-15/h5-7H,1-4H3,(H,17,19).
What are the key properties of methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 705597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).