[2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate

C14H12O3S — CID 1218091

IUPAC[2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cccs2)cc1
InChIInChI=1S/C14H12O3S/c1-10-4-6-11(7-5-10)12(15)9-17-14(16)13-3-2-8-18-13/h2-8H,9H2,1H3
InChIKeyOQBFRSVAQKNPAW-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.10
Rot. Bonds4

About [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 1218091) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID1218091
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cccs2)cc1
InChIInChI=1S/C14H12O3S/c1-10-4-6-11(7-5-10)12(15)9-17-14(16)13-3-2-8-18-13/h2-8H,9H2,1H3
InChIKeyOQBFRSVAQKNPAW-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Thiophen-2-yl)benzoic acid
CID 736498
Suprofen methyl ester
CID 3642305
Methyl benzo(b)thiophene-2-carboxylate
CID 2800344
2-Oxo-2-phenylethyl thiophene-2-carboxylate
CID 570654
Benzo[1,5-b']dithiophene-4,8-dione, 2-[1-(acetyloxy)ethyl]-
CID 388025
Benzo[1,4-b']dithiophene-4,8-dione, 2-(1-acetoxyethyl)-
CID 391377
10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one
CID 2825162
Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3549325
5-(4-Methylphenyl)thiophene-2-carboxylic acid
CID 12323209
4-(2-Thienylmethyl)benzoic acid
CID 20038987
Benzoic acid (2-oxo-2-thiophen-2-ylethyl) ester
CID 875199
2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902762

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate (CID 1218091) is [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2cccs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is OQBFRSVAQKNPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-10-4-6-11(7-5-10)12(15)9-17-14(16)13-3-2-8-18-13/h2-8H,9H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 1218091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).