(7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H28N3OS+ — CID 8877864

About (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8877864) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 8877864
• Molecular Formula: C22H28N3OS+
• Molecular Weight: 382.55 g/mol
• Exact Mass: 382.19
• IUPAC Name: (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCC(CC)c1cc[n+](Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1
• InChI: InChI=1S/C22H27N3OS/c1-4-15(5-2)16-8-10-25(11-9-16)13-19-23-21(26)20-17-7-6-14(3)12-18(17)27-22(20)24-19/h8-11,14-15H,4-7,12-13H2,1-3H3/p+1/t14-/m0/s1
• InChIKey: BBLAXRYWPRQFDD-AWEZNQCLSA-O
• XLogP: 4.35
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8877864) is (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(CC)c1cc[n+](Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1.

What is the InChIKey of (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is BBLAXRYWPRQFDD-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-4-15(5-2)16-8-10-25(11-9-16)13-19-23-21(26)20-17-7-6-14(3)12-18(17)27-22(20)24-19/h8-11,14-15H,4-7,12-13H2,1-3H3/p+1/t14-/m0/s1.

What are the key properties of (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 382.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-methyl-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8877864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).