2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide

C25H30N4O3S2 — CID 34592782

About 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide

2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide (PubChem CID 34592782) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide
• PubChem CID: 34592782
• Molecular Formula: C25H30N4O3S2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide
• SMILES: CC(C)C(=O)Nc1cccc(CNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
• InChI: InChI=1S/C25H30N4O3S2/c1-15(2)23(31)27-17-7-5-6-16(12-17)13-26-21(30)10-11-33-14-20-28-24(32)22-18-8-3-4-9-19(18)34-25(22)29-20/h5-7,12,15H,3-4,8-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29,32)
• InChIKey: JBRYZFNSPAJYNL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide?

The IUPAC name of 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide (CID 34592782) is 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide.

What is the SMILES notation for 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide?

The canonical SMILES for 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide is CC(C)C(=O)Nc1cccc(CNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.

What is the InChIKey of 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide?

The InChIKey is JBRYZFNSPAJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-15(2)23(31)27-17-7-5-6-16(12-17)13-26-21(30)10-11-33-14-20-28-24(32)22-18-8-3-4-9-19(18)34-25(22)29-20/h5-7,12,15H,3-4,8-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,29,32).

What are the key properties of 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide?

2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide has a molecular weight of 498.67 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[[3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]methyl]phenyl]propanamide is sourced from PubChem (CID 34592782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).