(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate

C13H12ClNO2S — CID 61314686

IUPAC(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCc2cccc(Cl)c2)cc1N
InChIInChI=1S/C13H12ClNO2S/c1-8-11(15)6-12(18-8)13(16)17-7-9-3-2-4-10(14)5-9/h2-6H,7,15H2,1H3
InChIKeyDUCRETCECPTPEO-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.65
Rot. Bonds3

About (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate

(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 61314686) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID61314686
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCc2cccc(Cl)c2)cc1N
InChIInChI=1S/C13H12ClNO2S/c1-8-11(15)6-12(18-8)13(16)17-7-9-3-2-4-10(14)5-9/h2-6H,7,15H2,1H3
InChIKeyDUCRETCECPTPEO-UHFFFAOYSA-N
XLogP3.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[2-(3-chlorophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 61113254
(3-chlorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320679
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
(3-chlorophenyl)methyl 2-amino-2-methylpropanoate
CID 65126970
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(3-chlorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 65124799
(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate
CID 65127067
(3-chlorophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61315287
(3-chlorophenyl)methyl 6-oxo-1H-pyridine-2-carboxylate
CID 24755074
3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate
CID 61481561

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate (CID 61314686) is (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCc2cccc(Cl)c2)cc1N.
What is the InChIKey of (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is DUCRETCECPTPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8-11(15)6-12(18-8)13(16)17-7-9-3-2-4-10(14)5-9/h2-6H,7,15H2,1H3.
What are the key properties of (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate?
(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 281.76 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 61314686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).