[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate

C18H22N2O3S — CID 8759994

About [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate (PubChem CID 8759994) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate
• PubChem CID: 8759994
• Molecular Formula: C18H22N2O3S
• Molecular Weight: 346.45 g/mol
• Exact Mass: 346.14
• IUPAC Name: [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate
• SMILES: CC(C)=CC(=O)O[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
• InChI: InChI=1S/C18H22N2O3S/c1-9(2)7-14(21)23-11(4)16-19-17(22)15-12-6-5-10(3)8-13(12)24-18(15)20-16/h7,10-11H,5-6,8H2,1-4H3,(H,19,20,22)/t10-,11+/m1/s1
• InChIKey: PKCCBRGUYRKQSV-MNOVXSKESA-N
• XLogP: 3.68
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.45
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate?

The IUPAC name of [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate (CID 8759994) is [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate.

What is the SMILES notation for [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate?

The canonical SMILES for [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.

What is the InChIKey of [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate?

The InChIKey is PKCCBRGUYRKQSV-MNOVXSKESA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-9(2)7-14(21)23-11(4)16-19-17(22)15-12-6-5-10(3)8-13(12)24-18(15)20-16/h7,10-11H,5-6,8H2,1-4H3,(H,19,20,22)/t10-,11+/m1/s1.

What are the key properties of [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate?

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate has a molecular weight of 346.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).