methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate

C15H13ClO3S — CID 106860860

IUPACmethyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2ccc(C)cc2Cl)s1
InChIInChI=1S/C15H13ClO3S/c1-9-3-5-11(12(16)7-9)15(18)13-6-4-10(20-13)8-14(17)19-2/h3-7H,8H2,1-2H3
InChIKeyPTSMCBDUBOCZHE-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate

methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate (PubChem CID 106860860) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate
PubChem CID106860860
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Namemethyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2ccc(C)cc2Cl)s1
InChIInChI=1S/C15H13ClO3S/c1-9-3-5-11(12(16)7-9)15(18)13-6-4-10(20-13)8-14(17)19-2/h3-7H,8H2,1-2H3
InChIKeyPTSMCBDUBOCZHE-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-(2-bromo-4-methylbenzoyl)thiophen-2-yl]acetate
CID 82894244
(2-chloro-4-methylphenyl)-(5-methylthiophen-2-yl)methanone
CID 106860754
methyl 2-[5-(3-bromo-5-chlorobenzoyl)thiophen-2-yl]acetate
CID 107950021
methyl 2-[5-(2-fluoro-3-methylbenzoyl)thiophen-2-yl]acetate
CID 82884808
methyl 2-[5-(2-iodobenzoyl)thiophen-2-yl]acetate
CID 82885233
methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate
CID 107981742
methyl 2-[5-(2-bromo-5-fluorobenzoyl)thiophen-2-yl]acetate
CID 82885519
methyl 2-[5-(2,4,6-trifluorobenzoyl)thiophen-2-yl]acetate
CID 82885826
methyl 2-[5-(3-methylfuran-2-carbonyl)thiophen-2-yl]acetate
CID 82884899
methyl 2-[5-(4-propan-2-ylbenzoyl)thiophen-2-yl]acetate
CID 82886030
methyl 2-[5-(3,4-difluorobenzoyl)thiophen-2-yl]acetate
CID 82885335
methyl 2-[5-(3-bromo-5-fluorobenzoyl)thiophen-2-yl]acetate
CID 82884625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate (CID 106860860) is methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate is COC(=O)Cc1ccc(C(=O)c2ccc(C)cc2Cl)s1.
What is the InChIKey of methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate?
The InChIKey is PTSMCBDUBOCZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-9-3-5-11(12(16)7-9)15(18)13-6-4-10(20-13)8-14(17)19-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate?
methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate has a molecular weight of 308.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-chloro-4-methylbenzoyl)thiophen-2-yl]acetate is sourced from PubChem (CID 106860860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).