3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one

C19H19ClN2O2S2 — CID 4061979

IUPAC3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C19H19ClN2O2S2/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
InChIKeyPBYHYPZDMHIIHA-UHFFFAOYSA-N
MW406.96 g/mol
LogP4.87
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one

3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 4061979) has the molecular formula C19H19ClN2O2S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID4061979
Molecular FormulaC19H19ClN2O2S2
Molecular Weight406.96 g/mol
Exact Mass406.06
IUPAC Name3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C19H19ClN2O2S2/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
InChIKeyPBYHYPZDMHIIHA-UHFFFAOYSA-N
XLogP4.87
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4050953
3-[(2-chlorophenyl)methyl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 22424400
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 3257873
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
N-(2-chloro-6-methylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921777
3-[(2-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921701
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 46922124
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
N-(2-chloro-5-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921785
2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 46921718
3-[(2-methoxyphenyl)methyl]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921727

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one (CID 4061979) is 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one is CC(C)(C)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is PBYHYPZDMHIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2/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 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 406.96 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4061979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).