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

C13H12ClNO2S — CID 79419789

IUPACmethyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2cc(Cl)cs2)c1
InChIInChI=1S/C13H12ClNO2S/c1-17-13(16)9-3-2-4-11(5-9)15-7-12-6-10(14)8-18-12/h2-6,8,15H,7H2,1H3
InChIKeyIWLQPIOOWWSUPY-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.80
Rot. Bonds4

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

methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate (PubChem CID 79419789) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
PubChem CID79419789
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Namemethyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2cc(Cl)cs2)c1
InChIInChI=1S/C13H12ClNO2S/c1-17-13(16)9-3-2-4-11(5-9)15-7-12-6-10(14)8-18-12/h2-6,8,15H,7H2,1H3
InChIKeyIWLQPIOOWWSUPY-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline
CID 79420606
5-[(3-carbamoylanilino)methyl]thiophene-3-carboxamide
CID 79605970
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate
CID 96666425
methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60690780
methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
CID 115884786
methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79613574
N-[4-[(4-chlorothiophen-2-yl)methylamino]phenyl]propanamide
CID 79419634
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
CID 78823596
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate?
The IUPAC name of methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate (CID 79419789) is methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate is COC(=O)c1cccc(NCc2cc(Cl)cs2)c1.
What is the InChIKey of methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate?
The InChIKey is IWLQPIOOWWSUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-17-13(16)9-3-2-4-11(5-9)15-7-12-6-10(14)8-18-12/h2-6,8,15H,7H2,1H3.
What are the key properties of methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate?
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate has a molecular weight of 281.76 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 79419789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).