methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate

C14H16N2O2S — CID 103426331

IUPACmethyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2ccc(C)cc2)cc1N
InChIInChI=1S/C14H16N2O2S/c1-9-3-5-10(6-4-9)8-16-12-7-11(15)13(19-12)14(17)18-2/h3-7,16H,8,15H2,1-2H3
InChIKeyPIKNLDRAJOGJSC-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate

methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate (PubChem CID 103426331) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate
PubChem CID103426331
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2ccc(C)cc2)cc1N
InChIInChI=1S/C14H16N2O2S/c1-9-3-5-10(6-4-9)8-16-12-7-11(15)13(19-12)14(17)18-2/h3-7,16H,8,15H2,1-2H3
InChIKeyPIKNLDRAJOGJSC-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
3-amino-5-[(4-ethylphenyl)methylamino]-N,N-dimethylthiophene-2-carboxamide
CID 106901131
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 106044826
3-amino-N-methyl-5-[(3-methylphenyl)methylamino]thiophene-2-carboxamide
CID 103432151
ethyl 3-amino-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103507819
methyl 3-amino-5-[2-(2-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425708
ethyl 3-amino-5-(propylamino)thiophene-2-carboxylate
CID 103423163
ethyl 3-amino-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425003
methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate
CID 106045002
3-amino-5-[(6-methoxy-3-pyridinyl)methylamino]-N,N-dimethylthiophene-2-carboxamide
CID 103526272
[3-amino-5-[(4-chlorophenyl)methylamino]thiophen-2-yl]-cyclopropylmethanone
CID 103422919
methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate
CID 103509921

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate (CID 103426331) is methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate is COC(=O)c1sc(NCc2ccc(C)cc2)cc1N.
What is the InChIKey of methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate?
The InChIKey is PIKNLDRAJOGJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-3-5-10(6-4-9)8-16-12-7-11(15)13(19-12)14(17)18-2/h3-7,16H,8,15H2,1-2H3.
What are the key properties of methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate?
methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 103426331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).