5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide

C23H21F3N4O3S — CID 46258021

About 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide

5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide (PubChem CID 46258021) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
• PubChem CID: 46258021
• Molecular Formula: C23H21F3N4O3S
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.13
• IUPAC Name: 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
• SMILES: COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4cccc(C(F)(F)F)c4)c(=S)[nH]c3c2c1
• InChI: InChI=1S/C23H21F3N4O3S/c1-33-15-8-9-17-16(12-15)19-20(28-17)21(32)30(22(34)29-19)10-3-2-7-18(31)27-14-6-4-5-13(11-14)23(24,25)26/h4-6,8-9,11-12,28H,2-3,7,10H2,1H3,(H,27,31)(H,29,34)
• InChIKey: YNDMBMSBKUSAIT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide?

The IUPAC name of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide (CID 46258021) is 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide.

What is the SMILES notation for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide?

The canonical SMILES for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide is COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4cccc(C(F)(F)F)c4)c(=S)[nH]c3c2c1.

What is the InChIKey of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide?

The InChIKey is YNDMBMSBKUSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c1-33-15-8-9-17-16(12-15)19-20(28-17)21(32)30(22(34)29-19)10-3-2-7-18(31)27-14-6-4-5-13(11-14)23(24,25)26/h4-6,8-9,11-12,28H,2-3,7,10H2,1H3,(H,27,31)(H,29,34).

What are the key properties of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide?

5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 490.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 46258021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).