methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate

C14H14N2O4S — CID 60810872

IUPACmethyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCc2csc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N2O4S/c1-9-3-4-11(14(17)20-2)6-12(9)15-7-10-5-13(16(18)19)21-8-10/h3-6,8,15H,7H2,1-2H3
InChIKeyHTLJTQRYAYIXOP-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.36
Rot. Bonds5

About methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate

methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate (PubChem CID 60810872) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
PubChem CID60810872
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCc2csc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N2O4S/c1-9-3-4-11(14(17)20-2)6-12(9)15-7-10-5-13(16(18)19)21-8-10/h3-6,8,15H,7H2,1-2H3
InChIKeyHTLJTQRYAYIXOP-UHFFFAOYSA-N
XLogP3.36
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
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

2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 66480932
methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811028
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
CID 60935404
methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate
CID 26525465
methyl 3-[(3-chloro-5-fluorophenyl)methylamino]-4-methylbenzoate
CID 114452355
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate (CID 60810872) is methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate is COC(=O)c1ccc(C)c(NCc2csc([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate?
The InChIKey is HTLJTQRYAYIXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-3-4-11(14(17)20-2)6-12(9)15-7-10-5-13(16(18)19)21-8-10/h3-6,8,15H,7H2,1-2H3.
What are the key properties of methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate?
methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate has a molecular weight of 306.34 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 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate is sourced from PubChem (CID 60810872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).