methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate

C22H29NO5S — CID 54152613

IUPACmethyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate
SMILESCOC(=O)CN1CCSC(=Cc2cc(C(C)C)c(OC(C)=O)c(C(C)C)c2)C1=O
InChIInChI=1S/C22H29NO5S/c1-13(2)17-9-16(10-18(14(3)4)21(17)28-15(5)24)11-19-22(26)23(7-8-29-19)12-20(25)27-6/h9-11,13-14H,7-8,12H2,1-6H3
InChIKeyOITYGKLGVNZSRM-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.95
Rot. Bonds6

About methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate

methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate (PubChem CID 54152613) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate
PubChem CID54152613
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Namemethyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate
SMILESCOC(=O)CN1CCSC(=Cc2cc(C(C)C)c(OC(C)=O)c(C(C)C)c2)C1=O
InChIInChI=1S/C22H29NO5S/c1-13(2)17-9-16(10-18(14(3)4)21(17)28-15(5)24)11-19-22(26)23(7-8-29-19)12-20(25)27-6/h9-11,13-14H,7-8,12H2,1-6H3
InChIKeyOITYGKLGVNZSRM-UHFFFAOYSA-N
XLogP3.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate (CID 54152613) is methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate is COC(=O)CN1CCSC(=Cc2cc(C(C)C)c(OC(C)=O)c(C(C)C)c2)C1=O.
What is the InChIKey of methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate?
The InChIKey is OITYGKLGVNZSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-13(2)17-9-16(10-18(14(3)4)21(17)28-15(5)24)11-19-22(26)23(7-8-29-19)12-20(25)27-6/h9-11,13-14H,7-8,12H2,1-6H3.
What are the key properties of methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate?
methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate has a molecular weight of 419.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate is sourced from PubChem (CID 54152613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).