(7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H24N2OS2 — CID 7170597

About (7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7170597) has the molecular formula C22H24N2OS2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 7170597
• Molecular Formula: C22H24N2OS2
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.13
• IUPAC Name: (7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2cccc(C)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3
• InChI: InChI=1S/C22H24N2OS2/c1-4-10-24-21(25)19-17-9-8-15(3)12-18(17)27-20(19)23-22(24)26-13-16-7-5-6-14(2)11-16/h4-7,11,15H,1,8-10,12-13H2,2-3H3/t15-/m1/s1
• InChIKey: MWRQFVGWPDIAGI-OAHLLOKOSA-N
• XLogP: 5.37
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7170597) is (7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for (7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2cccc(C)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3.

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

The InChIKey is MWRQFVGWPDIAGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N2OS2/c1-4-10-24-21(25)19-17-9-8-15(3)12-18(17)27-20(19)23-22(24)26-13-16-7-5-6-14(2)11-16/h4-7,11,15H,1,8-10,12-13H2,2-3H3/t15-/m1/s1.

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

(7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 396.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7170597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).