methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate

C13H10Cl2O2S — CID 103172901

IUPACmethyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H10Cl2O2S/c1-7-6-18-12(13(16)17-2)10(7)8-4-3-5-9(14)11(8)15/h3-6H,1-2H3
InChIKeyKIGULTVAFMQRPE-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.82
Rot. Bonds2

About methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate

methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate (PubChem CID 103172901) has the molecular formula C13H10Cl2O2S and a molecular weight of 301.19 g/mol. Its IUPAC name is methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
PubChem CID103172901
Molecular FormulaC13H10Cl2O2S
Molecular Weight301.19 g/mol
Exact Mass299.98
IUPAC Namemethyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H10Cl2O2S/c1-7-6-18-12(13(16)17-2)10(7)8-4-3-5-9(14)11(8)15/h3-6H,1-2H3
InChIKeyKIGULTVAFMQRPE-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate (CID 103172901) is methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is KIGULTVAFMQRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O2S/c1-7-6-18-12(13(16)17-2)10(7)8-4-3-5-9(14)11(8)15/h3-6H,1-2H3.
What are the key properties of methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate?
methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 301.19 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 103172901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).