N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide

C19H29N3O3S3 — CID 56529350

About N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide

N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide (PubChem CID 56529350) has the molecular formula C19H29N3O3S3 and a molecular weight of 443.66 g/mol. Its IUPAC name is N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
• PubChem CID: 56529350
• Molecular Formula: C19H29N3O3S3
• Molecular Weight: 443.66 g/mol
• Exact Mass: 443.14
• IUPAC Name: N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
• SMILES: CNS(=O)(=O)CCCSc1nc2sc3c(c2c(=O)n1CCC(C)C)CCCC3
• InChI: InChI=1S/C19H29N3O3S3/c1-13(2)9-10-22-18(23)16-14-7-4-5-8-15(14)27-17(16)21-19(22)26-11-6-12-28(24,25)20-3/h13,20H,4-12H2,1-3H3
• InChIKey: PSXSRCVXOUIZSP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.66
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide?

The IUPAC name of N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide (CID 56529350) is N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide.

What is the SMILES notation for N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide?

The canonical SMILES for N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide is CNS(=O)(=O)CCCSc1nc2sc3c(c2c(=O)n1CCC(C)C)CCCC3.

What is the InChIKey of N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide?

The InChIKey is PSXSRCVXOUIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S3/c1-13(2)9-10-22-18(23)16-14-7-4-5-8-15(14)27-17(16)21-19(22)26-11-6-12-28(24,25)20-3/h13,20H,4-12H2,1-3H3.

What are the key properties of N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide?

N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide has a molecular weight of 443.66 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide is sourced from PubChem (CID 56529350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).