4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione

C12H13NO4S — CID 62024021

IUPAC4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione
SMILESCc1cc(C(=O)CN2C(=O)COCC2=O)c(C)s1
InChIInChI=1S/C12H13NO4S/c1-7-3-9(8(2)18-7)10(14)4-13-11(15)5-17-6-12(13)16/h3H,4-6H2,1-2H3
InChIKeyUZYFGSQZTUNGCA-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.93
Rot. Bonds3

About 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione

4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione (PubChem CID 62024021) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione
PubChem CID62024021
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione
SMILESCc1cc(C(=O)CN2C(=O)COCC2=O)c(C)s1
InChIInChI=1S/C12H13NO4S/c1-7-3-9(8(2)18-7)10(14)4-13-11(15)5-17-6-12(13)16/h3H,4-6H2,1-2H3
InChIKeyUZYFGSQZTUNGCA-UHFFFAOYSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9373125
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-methylpiperidine-2,6-dione
CID 79505869
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62023077
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63748455
3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835302
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one
CID 62053004
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64694097
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62023560
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 115560586
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 55133730
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 62922672

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione?
The IUPAC name of 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione (CID 62024021) is 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione?
The canonical SMILES for 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione is Cc1cc(C(=O)CN2C(=O)COCC2=O)c(C)s1.
What is the InChIKey of 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione?
The InChIKey is UZYFGSQZTUNGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-7-3-9(8(2)18-7)10(14)4-13-11(15)5-17-6-12(13)16/h3H,4-6H2,1-2H3.
What are the key properties of 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione?
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione has a molecular weight of 267.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione is sourced from PubChem (CID 62024021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).