methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate

C14H16N2O2S — CID 61306594

IUPACmethyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1N(C)Cc1ccsc1
InChIInChI=1S/C14H16N2O2S/c1-16(8-10-5-6-19-9-10)13-4-3-11(15)7-12(13)14(17)18-2/h3-7,9H,8,15H2,1-2H3
InChIKeyMPMSOYWCSIPOBU-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.75
Rot. Bonds4

About methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate

methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate (PubChem CID 61306594) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
PubChem CID61306594
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1N(C)Cc1ccsc1
InChIInChI=1S/C14H16N2O2S/c1-16(8-10-5-6-19-9-10)13-4-3-11(15)7-12(13)14(17)18-2/h3-7,9H,8,15H2,1-2H3
InChIKeyMPMSOYWCSIPOBU-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
methyl 5-amino-2-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 61305683
2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 43528045
3-N,4-dimethyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 62588302
methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 55229461
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 114895625
methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 61306086
5-amino-2-[methyl-(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63116613
2-amino-3-[methyl(thiophen-3-ylmethyl)amino]benzamide
CID 115544836
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate?
The IUPAC name of methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate (CID 61306594) is methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate is COC(=O)c1cc(N)ccc1N(C)Cc1ccsc1.
What is the InChIKey of methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate?
The InChIKey is MPMSOYWCSIPOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-16(8-10-5-6-19-9-10)13-4-3-11(15)7-12(13)14(17)18-2/h3-7,9H,8,15H2,1-2H3.
What are the key properties of methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate?
methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate has a molecular weight of 276.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 61306594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).