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

C19H19FN2O2S2 — CID 4135197

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C19H19FN2O2S2/c1-19(2,3)15(23)11-26-18-21-14-8-9-25-16(14)17(24)22(18)10-12-6-4-5-7-13(12)20/h4-9H,10-11H2,1-3H3
InChIKeyJAXYYLXNXMXUOS-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.35
Rot. Bonds5

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

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4135197) has the molecular formula C19H19FN2O2S2 and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4135197
Molecular FormulaC19H19FN2O2S2
Molecular Weight390.51 g/mol
Exact Mass390.09
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C19H19FN2O2S2/c1-19(2,3)15(23)11-26-18-21-14-8-9-25-16(14)17(24)22(18)10-12-6-4-5-7-13(12)20/h4-9H,10-11H2,1-3H3
InChIKeyJAXYYLXNXMXUOS-UHFFFAOYSA-N
XLogP4.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.35
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-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 4135197) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is CC(C)(C)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JAXYYLXNXMXUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S2/c1-19(2,3)15(23)11-26-18-21-14-8-9-25-16(14)17(24)22(18)10-12-6-4-5-7-13(12)20/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 390.51 g/mol, XLogP of 4.35, 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-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4135197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).