[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C14H11ClO4S — CID 2637529

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(CO)cc1
InChIInChI=1S/C14H11ClO4S/c15-13-6-5-12(20-13)11(17)8-19-14(18)10-3-1-9(7-16)2-4-10/h1-6,16H,7-8H2
InChIKeyAWTDSQSTPXEKNA-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.93
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2637529) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2637529
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(CO)cc1
InChIInChI=1S/C14H11ClO4S/c15-13-6-5-12(20-13)11(17)8-19-14(18)10-3-1-9(7-16)2-4-10/h1-6,16H,7-8H2
InChIKeyAWTDSQSTPXEKNA-UHFFFAOYSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668491
4-(5-Chloro-2-thienyl)-3-fluorobenzoic acid
CID 57403733
2-(4-Chlorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 697556
4-Chlorobenzyl 2-thiophenecarboxylate
CID 574099
Ethyl 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2823745
[2-(3-Chlorophenyl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2357769
Ethyl 5-(4-chlorobenzoyl)thiophene-2-carboxylate
CID 134859811
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2411598
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate
CID 2424757
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2547490
Ethyl 4-(5-chlorothiophen-2-yl)benzoate
CID 102075215
Ethyl 4-(5-chlorothiophen-3-yl)benzoate
CID 102259679

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2637529) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(CO)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is AWTDSQSTPXEKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c15-13-6-5-12(20-13)11(17)8-19-14(18)10-3-1-9(7-16)2-4-10/h1-6,16H,7-8H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 310.76 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2637529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).