methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate

C13H19NO5S2 — CID 79765579

IUPACmethyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2cc(C)sc2C)CCO1
InChIInChI=1S/C13H19NO5S2/c1-9-6-12(10(2)20-9)21(16,17)14-4-5-19-11(8-14)7-13(15)18-3/h6,11H,4-5,7-8H2,1-3H3
InChIKeyCYIRCVNLXKQUPG-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.32
Rot. Bonds4

About methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate

methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate (PubChem CID 79765579) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate
PubChem CID79765579
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Namemethyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2cc(C)sc2C)CCO1
InChIInChI=1S/C13H19NO5S2/c1-9-6-12(10(2)20-9)21(16,17)14-4-5-19-11(8-14)7-13(15)18-3/h6,11H,4-5,7-8H2,1-3H3
InChIKeyCYIRCVNLXKQUPG-UHFFFAOYSA-N
XLogP1.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate (CID 79765579) is methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2cc(C)sc2C)CCO1.
What is the InChIKey of methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate?
The InChIKey is CYIRCVNLXKQUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-9-6-12(10(2)20-9)21(16,17)14-4-5-19-11(8-14)7-13(15)18-3/h6,11H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate?
methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate has a molecular weight of 333.43 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate is sourced from PubChem (CID 79765579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).