methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate

C14H15ClN2O2S — CID 107196329

IUPACmethyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCc1cscc1C
InChIInChI=1S/C14H15ClN2O2S/c1-8-6-20-7-9(8)5-17-13-11(14(18)19-2)3-10(16)4-12(13)15/h3-4,6-7,17H,5,16H2,1-2H3
InChIKeyCFOOFCRAMHVOTQ-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.69
Rot. Bonds4

About methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate

methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate (PubChem CID 107196329) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate
PubChem CID107196329
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Namemethyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCc1cscc1C
InChIInChI=1S/C14H15ClN2O2S/c1-8-6-20-7-9(8)5-17-13-11(14(18)19-2)3-10(16)4-12(13)15/h3-4,6-7,17H,5,16H2,1-2H3
InChIKeyCFOOFCRAMHVOTQ-UHFFFAOYSA-N
XLogP3.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate with MolForge

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Related Compounds

methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
CID 107194386
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
CID 107193783
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
CID 106422565
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
methyl 5-amino-3-chloro-2-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoate
CID 107196244

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate (CID 107196329) is methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate is COC(=O)c1cc(N)cc(Cl)c1NCc1cscc1C.
What is the InChIKey of methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate?
The InChIKey is CFOOFCRAMHVOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8-6-20-7-9(8)5-17-13-11(14(18)19-2)3-10(16)4-12(13)15/h3-4,6-7,17H,5,16H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate?
methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate has a molecular weight of 310.81 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate is sourced from PubChem (CID 107196329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).