[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate

C14H11ClO3S — CID 2099823

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H11ClO3S/c1-9-3-2-4-10(7-9)14(17)18-8-11(16)12-5-6-13(15)19-12/h2-7H,8H2,1H3
InChIKeyRNIMYQMFFCWOQT-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.75
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate (PubChem CID 2099823) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate
PubChem CID2099823
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H11ClO3S/c1-9-3-2-4-10(7-9)14(17)18-8-11(16)12-5-6-13(15)19-12/h2-7H,8H2,1H3
InChIKeyRNIMYQMFFCWOQT-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate (CID 2099823) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is RNIMYQMFFCWOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3S/c1-9-3-2-4-10(7-9)14(17)18-8-11(16)12-5-6-13(15)19-12/h2-7H,8H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 294.76 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2099823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).