methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate

C14H14ClNO2S — CID 43679139

IUPACmethyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1ccc(Cl)s1
InChIInChI=1S/C14H14ClNO2S/c1-9-3-5-12(11(7-9)14(17)18-2)16-8-10-4-6-13(15)19-10/h3-7,16H,8H2,1-2H3
InChIKeyMBEHJLFCXUMBLS-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.11
Rot. Bonds4

About methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate

methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate (PubChem CID 43679139) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
PubChem CID43679139
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Namemethyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NCc1ccc(Cl)s1
InChIInChI=1S/C14H14ClNO2S/c1-9-3-5-12(11(7-9)14(17)18-2)16-8-10-4-6-13(15)19-10/h3-7,16H,8H2,1-2H3
InChIKeyMBEHJLFCXUMBLS-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
CID 78822309
methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43679192
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
CID 106014379
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate
CID 62760608

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate (CID 43679139) is methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NCc1ccc(Cl)s1.
What is the InChIKey of methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate?
The InChIKey is MBEHJLFCXUMBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-9-3-5-12(11(7-9)14(17)18-2)16-8-10-4-6-13(15)19-10/h3-7,16H,8H2,1-2H3.
What are the key properties of methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate?
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate has a molecular weight of 295.79 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate is sourced from PubChem (CID 43679139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).