6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide

C23H32N4O4S — CID 46257694

About 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide

6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide (PubChem CID 46257694) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide.

Molecular Properties

• Compound Name: 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide
• PubChem CID: 46257694
• Molecular Formula: C23H32N4O4S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.21
• IUPAC Name: 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide
• SMILES: COc1ccc2[nH]c3c(=O)n(CCCCCC(=O)NCCCOC(C)C)c(=S)[nH]c3c2c1
• InChI: InChI=1S/C23H32N4O4S/c1-15(2)31-13-7-11-24-19(28)8-5-4-6-12-27-22(29)21-20(26-23(27)32)17-14-16(30-3)9-10-18(17)25-21/h9-10,14-15,25H,4-8,11-13H2,1-3H3,(H,24,28)(H,26,32)
• InChIKey: LMBPRQLHJCTOHF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 101.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide?

The IUPAC name of 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide (CID 46257694) is 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide.

What is the SMILES notation for 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide?

The canonical SMILES for 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide is COc1ccc2[nH]c3c(=O)n(CCCCCC(=O)NCCCOC(C)C)c(=S)[nH]c3c2c1.

What is the InChIKey of 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide?

The InChIKey is LMBPRQLHJCTOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-15(2)31-13-7-11-24-19(28)8-5-4-6-12-27-22(29)21-20(26-23(27)32)17-14-16(30-3)9-10-18(17)25-21/h9-10,14-15,25H,4-8,11-13H2,1-3H3,(H,24,28)(H,26,32).

What are the key properties of 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide?

6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide has a molecular weight of 460.60 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide is sourced from PubChem (CID 46257694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).