methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate

C16H14N2O5S — CID 42369712

IUPACmethyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(SC)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5S/c1-23-16(20)11-7-10(8-13(9-11)18(21)22)15(19)17-12-3-5-14(24-2)6-4-12/h3-9H,1-2H3,(H,17,19)
InChIKeyATUIMPUCXWBHBW-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.36
Rot. Bonds5

About methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 42369712) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID42369712
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namemethyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(SC)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5S/c1-23-16(20)11-7-10(8-13(9-11)18(21)22)15(19)17-12-3-5-14(24-2)6-4-12/h3-9H,1-2H3,(H,17,19)
InChIKeyATUIMPUCXWBHBW-UHFFFAOYSA-N
XLogP3.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.36
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

methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729292
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
CID 42369778
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate (CID 42369712) is methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(SC)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is ATUIMPUCXWBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-23-16(20)11-7-10(8-13(9-11)18(21)22)15(19)17-12-3-5-14(24-2)6-4-12/h3-9H,1-2H3,(H,17,19).
What are the key properties of methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 346.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 42369712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).