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

C21H23ClN2O2S — CID 7708673

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

(7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7708673) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is (7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 7708673
• Molecular Formula: C21H23ClN2O2S
• Molecular Weight: 402.95 g/mol
• Exact Mass: 402.12
• IUPAC Name: (7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H]1CCc2c(sc3ncn(CCCCOc4ccc(Cl)cc4)c(=O)c23)C1
• InChI: InChI=1S/C21H23ClN2O2S/c1-14-4-9-17-18(12-14)27-20-19(17)21(25)24(13-23-20)10-2-3-11-26-16-7-5-15(22)6-8-16/h5-8,13-14H,2-4,9-12H2,1H3/t14-/m1/s1
• InChIKey: GSBMAYRSLOJJQW-CQSZACIVSA-N
• XLogP: 5.10
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.95
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7708673) is (7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for (7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3ncn(CCCCOc4ccc(Cl)cc4)c(=O)c23)C1.

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

The InChIKey is GSBMAYRSLOJJQW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-14-4-9-17-18(12-14)27-20-19(17)21(25)24(13-23-20)10-2-3-11-26-16-7-5-15(22)6-8-16/h5-8,13-14H,2-4,9-12H2,1H3/t14-/m1/s1.

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

(7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 402.95 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7708673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).