7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one

C26H24N4O4S — CID 135938383

About 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one

7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one (PubChem CID 135938383) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
• PubChem CID: 135938383
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
• SMILES: Cc1c(O)ccc2c(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@@H]3CCCO3)cc(=O)oc12
• InChI: InChI=1S/C26H24N4O4S/c1-15-22(31)9-8-18-16(11-23(32)34-24(15)18)14-35-26-29-28-25(30(26)13-17-5-4-10-33-17)20-12-27-21-7-3-2-6-19(20)21/h2-3,6-9,11-12,17,27,31H,4-5,10,13-14H2,1H3/t17-/m0/s1
• InChIKey: PZBDNLZZGKKOJY-KRWDZBQOSA-N
• XLogP: 5.02
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one?

The IUPAC name of 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one (CID 135938383) is 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one.

What is the SMILES notation for 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one?

The canonical SMILES for 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one is Cc1c(O)ccc2c(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@@H]3CCCO3)cc(=O)oc12.

What is the InChIKey of 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one?

The InChIKey is PZBDNLZZGKKOJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-15-22(31)9-8-18-16(11-23(32)34-24(15)18)14-35-26-29-28-25(30(26)13-17-5-4-10-33-17)20-12-27-21-7-3-2-6-19(20)21/h2-3,6-9,11-12,17,27,31H,4-5,10,13-14H2,1H3/t17-/m0/s1.

What are the key properties of 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one?

7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one has a molecular weight of 488.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one is sourced from PubChem (CID 135938383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).