ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate

C15H17ClN2O2S — CID 115545135

IUPACethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C)Cc2ccc(Cl)s2)c1N
InChIInChI=1S/C15H17ClN2O2S/c1-3-20-15(19)11-5-4-6-12(14(11)17)18(2)9-10-7-8-13(16)21-10/h4-8H,3,9,17H2,1-2H3
InChIKeyALVAGTIZOYMCHS-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.80
Rot. Bonds5

About ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate

ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate (PubChem CID 115545135) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
PubChem CID115545135
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Nameethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C)Cc2ccc(Cl)s2)c1N
InChIInChI=1S/C15H17ClN2O2S/c1-3-20-15(19)11-5-4-6-12(14(11)17)18(2)9-10-7-8-13(16)21-10/h4-8H,3,9,17H2,1-2H3
InChIKeyALVAGTIZOYMCHS-UHFFFAOYSA-N
XLogP3.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 112677354
ethyl 2-amino-3-[methyl(2-methylbutyl)amino]benzoate
CID 113332566
methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
CID 115934324
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 61442073
5-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzamide
CID 61438183
ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
CID 115545114
methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 115544640
2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzaldehyde
CID 61442333
4-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 82786044
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55357774
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
CID 62011016
ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate
CID 82747937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate (CID 115545135) is ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate is CCOC(=O)c1cccc(N(C)Cc2ccc(Cl)s2)c1N.
What is the InChIKey of ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate?
The InChIKey is ALVAGTIZOYMCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-3-20-15(19)11-5-4-6-12(14(11)17)18(2)9-10-7-8-13(16)21-10/h4-8H,3,9,17H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate?
ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate has a molecular weight of 324.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate is sourced from PubChem (CID 115545135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).