3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C22H19ClN2O2S2 — CID 4047586

IUPAC3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)c3ccc(Cl)cc3)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C22H19ClN2O2S2/c1-14-11-18-20(29-14)21(27)25(12-15-5-3-2-4-6-15)22(24-18)28-13-19(26)16-7-9-17(23)10-8-16/h2-10,14H,11-13H2,1H3
InChIKeyYIQGLYJTCYJFNI-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.96
Rot. Bonds6

About 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4047586) has the molecular formula C22H19ClN2O2S2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4047586
Molecular FormulaC22H19ClN2O2S2
Molecular Weight442.99 g/mol
Exact Mass442.06
IUPAC Name3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)c3ccc(Cl)cc3)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C22H19ClN2O2S2/c1-14-11-18-20(29-14)21(27)25(12-15-5-3-2-4-6-15)22(24-18)28-13-19(26)16-7-9-17(23)10-8-16/h2-10,14H,11-13H2,1H3
InChIKeyYIQGLYJTCYJFNI-UHFFFAOYSA-N
XLogP4.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4047586) is 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCC(=O)c3ccc(Cl)cc3)n(Cc3ccccc3)c(=O)c2S1.
What is the InChIKey of 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is YIQGLYJTCYJFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S2/c1-14-11-18-20(29-14)21(27)25(12-15-5-3-2-4-6-15)22(24-18)28-13-19(26)16-7-9-17(23)10-8-16/h2-10,14H,11-13H2,1H3.
What are the key properties of 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 442.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4047586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).