methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate

C15H17ClN2O2S — CID 107195224

IUPACmethyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)C(C)c1cccs1
InChIInChI=1S/C15H17ClN2O2S/c1-9(13-5-4-6-21-13)18(2)14-11(15(19)20-3)7-10(17)8-12(14)16/h4-9H,17H2,1-3H3
InChIKeyICLDCWNPNBKKQW-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.97
Rot. Bonds4

About methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate

methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate (PubChem CID 107195224) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate
PubChem CID107195224
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Namemethyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)C(C)c1cccs1
InChIInChI=1S/C15H17ClN2O2S/c1-9(13-5-4-6-21-13)18(2)14-11(15(19)20-3)7-10(17)8-12(14)16/h4-9H,17H2,1-3H3
InChIKeyICLDCWNPNBKKQW-UHFFFAOYSA-N
XLogP3.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate with MolForge

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Related Compounds

methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
CID 107192500
methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
CID 107193117
5-amino-2,3-dichloro-N-(1-thiophen-2-ylethyl)benzamide
CID 107183624
methyl 5-amino-3-chloro-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 107194225
methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 107194657
2-chloro-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 134796514
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
2-amino-5-chloro-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 61109023
5-amino-2-(dimethylamino)-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 61110537
methyl 2-[methyl(1-thiophen-2-ylethyl)amino]-1,3-thiazole-4-carboxylate
CID 113306874
methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate
CID 107194183
methyl 2-[methyl(1-thiophen-2-ylethyl)amino]acetate
CID 60699787

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate (CID 107195224) is methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate is COC(=O)c1cc(N)cc(Cl)c1N(C)C(C)c1cccs1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate?
The InChIKey is ICLDCWNPNBKKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-9(13-5-4-6-21-13)18(2)14-11(15(19)20-3)7-10(17)8-12(14)16/h4-9H,17H2,1-3H3.
What are the key properties of methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate?
methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate has a molecular weight of 324.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate is sourced from PubChem (CID 107195224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).