(2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one

C23H23N3O4S — CID 39311053

About (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one

(2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one (PubChem CID 39311053) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one
• PubChem CID: 39311053
• Molecular Formula: C23H23N3O4S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.14
• IUPAC Name: (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one
• SMILES: C=CCn1c(S[C@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C23H23N3O4S/c1-5-10-26-22(14-6-8-16(28-2)9-7-14)24-25-23(26)31-20-12-15-11-18(29-3)19(30-4)13-17(15)21(20)27/h5-9,11,13,20H,1,10,12H2,2-4H3/t20-/m0/s1
• InChIKey: QAISVHPHONNPOQ-FQEVSTJZSA-N
• XLogP: 4.06
• TPSA: 75.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one?

The IUPAC name of (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one (CID 39311053) is (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one.

What is the SMILES notation for (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one?

The canonical SMILES for (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one is C=CCn1c(S[C@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(OC)cc1.

What is the InChIKey of (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one?

The InChIKey is QAISVHPHONNPOQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-5-10-26-22(14-6-8-16(28-2)9-7-14)24-25-23(26)31-20-12-15-11-18(29-3)19(30-4)13-17(15)21(20)27/h5-9,11,13,20H,1,10,12H2,2-4H3/t20-/m0/s1.

What are the key properties of (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one?

(2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one has a molecular weight of 437.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 39311053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).