methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate

C15H16ClNO3S — CID 99838225

IUPACmethyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CNCc2sccc2Cl)cc1OC
InChIInChI=1S/C15H16ClNO3S/c1-19-13-7-10(3-4-11(13)15(18)20-2)8-17-9-14-12(16)5-6-21-14/h3-7,17H,8-9H2,1-2H3
InChIKeyVQNHPRXDCIPZPZ-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.49
Rot. Bonds6

About methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate

methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate (PubChem CID 99838225) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate
PubChem CID99838225
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Namemethyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CNCc2sccc2Cl)cc1OC
InChIInChI=1S/C15H16ClNO3S/c1-19-13-7-10(3-4-11(13)15(18)20-2)8-17-9-14-12(16)5-6-21-14/h3-7,17H,8-9H2,1-2H3
InChIKeyVQNHPRXDCIPZPZ-UHFFFAOYSA-N
XLogP3.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 4-(cyclopropylmethyl)-2-methoxybenzoate
CID 172691889
5-[[(4-ethoxy-3-methoxyphenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid
CID 20899540
methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate
CID 57012464
3-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzamide
CID 65022398
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate
CID 171715670
ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
CID 65021849
methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate
CID 123619505
methyl 2-ethylthiophene-3-carboxylate
CID 13099127
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789762
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate (CID 99838225) is methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate is COC(=O)c1ccc(CNCc2sccc2Cl)cc1OC.
What is the InChIKey of methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate?
The InChIKey is VQNHPRXDCIPZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-19-13-7-10(3-4-11(13)15(18)20-2)8-17-9-14-12(16)5-6-21-14/h3-7,17H,8-9H2,1-2H3.
What are the key properties of methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate?
methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate has a molecular weight of 325.82 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 99838225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).