[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate

C17H18O5S2 — CID 8942550

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c(C)s1
InChIInChI=1S/C17H18O5S2/c1-12-10-15(13(2)23-12)16(18)11-22-17(19)8-9-24(20,21)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyHOMMYIZVBWMMKA-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.95
Rot. Bonds7

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate (PubChem CID 8942550) has the molecular formula C17H18O5S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
PubChem CID8942550
Molecular FormulaC17H18O5S2
Molecular Weight366.46 g/mol
Exact Mass366.06
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c(C)s1
InChIInChI=1S/C17H18O5S2/c1-12-10-15(13(2)23-12)16(18)11-22-17(19)8-9-24(20,21)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyHOMMYIZVBWMMKA-UHFFFAOYSA-N
XLogP2.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9464807
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 8861754
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 2414423
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168599
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7628991
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199
methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate
CID 64637102
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7649741
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7629034
1-(2,5-dimethylthiophen-3-yl)-3-phenylpropan-1-one
CID 43161377
1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798594

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate (CID 8942550) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate is Cc1cc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The InChIKey is HOMMYIZVBWMMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S2/c1-12-10-15(13(2)23-12)16(18)11-22-17(19)8-9-24(20,21)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate has a molecular weight of 366.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 8942550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).