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

C14H15ClN2O2S — CID 115934324

IUPACmethyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C14H15ClN2O2S/c1-17(8-9-6-7-12(15)20-9)13-10(14(18)19-2)4-3-5-11(13)16/h3-7H,8,16H2,1-2H3
InChIKeyHUUOGQANWASIGX-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.41
Rot. Bonds4

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

methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate (PubChem CID 115934324) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
PubChem CID115934324
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Namemethyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C14H15ClN2O2S/c1-17(8-9-6-7-12(15)20-9)13-10(14(18)19-2)4-3-5-11(13)16/h3-7H,8,16H2,1-2H3
InChIKeyHUUOGQANWASIGX-UHFFFAOYSA-N
XLogP3.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.41
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

methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
CID 115545135
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 112579168
methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917760
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 112677354
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methoxybenzamide
CID 106033320
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate?
The IUPAC name of methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate (CID 115934324) is methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate?
The canonical SMILES for methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate is COC(=O)c1cccc(N)c1N(C)Cc1ccc(Cl)s1.
What is the InChIKey of methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate?
The InChIKey is HUUOGQANWASIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-17(8-9-6-7-12(15)20-9)13-10(14(18)19-2)4-3-5-11(13)16/h3-7H,8,16H2,1-2H3.
What are the key properties of methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate?
methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate has a molecular weight of 310.81 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate is sourced from PubChem (CID 115934324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).