methyl 5-(4-chlorophenyl)thiophene-2-carboxylate

C12H9ClO2S — CID 2823742

IUPACmethyl 5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H9ClO2S/c1-15-12(14)11-7-6-10(16-11)8-2-4-9(13)5-3-8/h2-7H,1H3
InChIKeyJZCUTYCKIFLPKV-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.86
Rot. Bonds2

About methyl 5-(4-chlorophenyl)thiophene-2-carboxylate

methyl 5-(4-chlorophenyl)thiophene-2-carboxylate (PubChem CID 2823742) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)thiophene-2-carboxylate
PubChem CID2823742
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Namemethyl 5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H9ClO2S/c1-15-12(14)11-7-6-10(16-11)8-2-4-9(13)5-3-8/h2-7H,1H3
InChIKeyJZCUTYCKIFLPKV-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)thiophene-2-carboxylate (CID 2823742) is methyl 5-(4-chlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 5-(4-chlorophenyl)thiophene-2-carboxylate?
The InChIKey is JZCUTYCKIFLPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c1-15-12(14)11-7-6-10(16-11)8-2-4-9(13)5-3-8/h2-7H,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)thiophene-2-carboxylate?
methyl 5-(4-chlorophenyl)thiophene-2-carboxylate has a molecular weight of 252.72 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 2823742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).