2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H20N2OS2 — CID 1118016

IUPAC2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C19H20N2OS2/c1-3-23-19-20-17-16(14-6-4-5-7-15(14)24-17)18(22)21(19)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
InChIKeyJUYFEJAHQXTQGS-UHFFFAOYSA-N
MW356.52 g/mol
LogP4.75
Rot. Bonds3

About 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1118016) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1118016
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C19H20N2OS2/c1-3-23-19-20-17-16(14-6-4-5-7-15(14)24-17)18(22)21(19)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
InChIKeyJUYFEJAHQXTQGS-UHFFFAOYSA-N
XLogP4.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1118016) is 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3.
What is the InChIKey of 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JUYFEJAHQXTQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-3-23-19-20-17-16(14-6-4-5-7-15(14)24-17)18(22)21(19)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 356.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1118016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).