2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C20H22N2O2S2 — CID 3284787

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cn2c(SCC(=O)C(C)(C)C)nc3ccsc3c2=O)cc1
InChIInChI=1S/C20H22N2O2S2/c1-13-5-7-14(8-6-13)11-22-18(24)17-15(9-10-25-17)21-19(22)26-12-16(23)20(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyFYWWQHSUGXVVDT-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.52
Rot. Bonds5

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 3284787) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID3284787
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cn2c(SCC(=O)C(C)(C)C)nc3ccsc3c2=O)cc1
InChIInChI=1S/C20H22N2O2S2/c1-13-5-7-14(8-6-13)11-22-18(24)17-15(9-10-25-17)21-19(22)26-12-16(23)20(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyFYWWQHSUGXVVDT-UHFFFAOYSA-N
XLogP4.52
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 3284787) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is Cc1ccc(Cn2c(SCC(=O)C(C)(C)C)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FYWWQHSUGXVVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-13-5-7-14(8-6-13)11-22-18(24)17-15(9-10-25-17)21-19(22)26-12-16(23)20(2,3)4/h5-10H,11-12H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 386.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3284787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).