(7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H19ClN2OS2 — CID 7703434

About (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7703434) has the molecular formula C19H19ClN2OS2 and a molecular weight of 390.96 g/mol. Its IUPAC name is (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 7703434
• Molecular Formula: C19H19ClN2OS2
• Molecular Weight: 390.96 g/mol
• Exact Mass: 390.06
• IUPAC Name: (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H]1CCc2c(sc3ncn(CCSc4ccc(Cl)cc4)c(=O)c23)C1
• InChI: InChI=1S/C19H19ClN2OS2/c1-12-2-7-15-16(10-12)25-18-17(15)19(23)22(11-21-18)8-9-24-14-5-3-13(20)4-6-14/h3-6,11-12H,2,7-10H2,1H3/t12-/m1/s1
• InChIKey: GZYCBOPEAPGWND-GFCCVEGCSA-N
• XLogP: 5.03
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7703434) is (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3ncn(CCSc4ccc(Cl)cc4)c(=O)c23)C1.

What is the InChIKey of (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is GZYCBOPEAPGWND-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClN2OS2/c1-12-2-7-15-16(10-12)25-18-17(15)19(23)22(11-21-18)8-9-24-14-5-3-13(20)4-6-14/h3-6,11-12H,2,7-10H2,1H3/t12-/m1/s1.

What are the key properties of (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 390.96 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7703434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).