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

C17H20N2O2S2 — CID 7168092

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

(7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7168092) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 7168092
• Molecular Formula: C17H20N2O2S2
• Molecular Weight: 348.49 g/mol
• Exact Mass: 348.10
• IUPAC Name: (7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(C)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3
• InChI: InChI=1S/C17H20N2O2S2/c1-4-7-19-16(21)14-12-6-5-10(2)8-13(12)23-15(14)18-17(19)22-9-11(3)20/h4,10H,1,5-9H2,2-3H3/t10-/m0/s1
• InChIKey: OFYXTZMLNNTZJV-JTQLQIEISA-N
• XLogP: 3.45
• TPSA: 51.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.49
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7168092) is (7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

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

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

The InChIKey is OFYXTZMLNNTZJV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-4-7-19-16(21)14-12-6-5-10(2)8-13(12)23-15(14)18-17(19)22-9-11(3)20/h4,10H,1,5-9H2,2-3H3/t10-/m0/s1.

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

(7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 348.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7168092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).