5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one

C22H25N2O2S2+ — CID 78578416

IUPAC5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one
SMILESC=CCn1c(SCC(=O)c2c(C)cc(C)cc2C)[nH+]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H24N2O2S2/c1-7-8-24-21(26)19-15(5)16(6)28-20(19)23-22(24)27-11-17(25)18-13(3)9-12(2)10-14(18)4/h7,9-10H,1,8,11H2,2-6H3/p+1
InChIKeyGFPDCNKHAQWEKM-UHFFFAOYSA-O
MW413.59 g/mol
LogP4.58
Rot. Bonds6

About 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one

5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one (PubChem CID 78578416) has the molecular formula C22H25N2O2S2+ and a molecular weight of 413.59 g/mol. Its IUPAC name is 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one
PubChem CID78578416
Molecular FormulaC22H25N2O2S2+
Molecular Weight413.59 g/mol
Exact Mass413.14
IUPAC Name5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one
SMILESC=CCn1c(SCC(=O)c2c(C)cc(C)cc2C)[nH+]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H24N2O2S2/c1-7-8-24-21(26)19-15(5)16(6)28-20(19)23-22(24)27-11-17(25)18-13(3)9-12(2)10-14(18)4/h7,9-10H,1,8,11H2,2-6H3/p+1
InChIKeyGFPDCNKHAQWEKM-UHFFFAOYSA-O
XLogP4.58
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one?
The IUPAC name of 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one (CID 78578416) is 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one?
The canonical SMILES for 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one is C=CCn1c(SCC(=O)c2c(C)cc(C)cc2C)[nH+]c2sc(C)c(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one?
The InChIKey is GFPDCNKHAQWEKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O2S2/c1-7-8-24-21(26)19-15(5)16(6)28-20(19)23-22(24)27-11-17(25)18-13(3)9-12(2)10-14(18)4/h7,9-10H,1,8,11H2,2-6H3/p+1.
What are the key properties of 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one?
5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one has a molecular weight of 413.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-1-ium-4-one is sourced from PubChem (CID 78578416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).