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

C18H24N2OS2 — CID 899410

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

(7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 899410) has the molecular formula C18H24N2OS2 and a molecular weight of 348.54 g/mol. Its IUPAC name is (7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 899410
• Molecular Formula: C18H24N2OS2
• Molecular Weight: 348.54 g/mol
• Exact Mass: 348.13
• IUPAC Name: (7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SC)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3
• InChI: InChI=1S/C18H24N2OS2/c1-6-9-20-16(21)14-12-8-7-11(18(2,3)4)10-13(12)23-15(14)19-17(20)22-5/h6,11H,1,7-10H2,2-5H3/t11-/m1/s1
• InChIKey: JKFQHTCXZACHMZ-LLVKDONJSA-N
• XLogP: 4.52
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.54
LogP ≤ 5	4.52
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-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 899410) is (7R)-7-tert-butyl-2-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-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

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

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

The InChIKey is JKFQHTCXZACHMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24N2OS2/c1-6-9-20-16(21)14-12-8-7-11(18(2,3)4)10-13(12)23-15(14)19-17(20)22-5/h6,11H,1,7-10H2,2-5H3/t11-/m1/s1.

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

(7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 348.54 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-tert-butyl-2-methylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 899410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).