8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one

C36H42ClN3O4SSi — CID 171611020

About 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one

8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one (PubChem CID 171611020) has the molecular formula C36H42ClN3O4SSi and a molecular weight of 676.36 g/mol. Its IUPAC name is 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one
• PubChem CID: 171611020
• Molecular Formula: C36H42ClN3O4SSi
• Molecular Weight: 676.36 g/mol
• Exact Mass: 675.24
• IUPAC Name: 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2SCc2ccccc2)c2oc(-c3cnn(CCO[Si](C)(C)C(C)(C)C)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C36H42ClN3O4SSi/c1-23-18-28(25(3)43-30-14-15-31(37)39-35(30)45-22-26-12-10-9-11-13-26)34-29(19-23)32(41)24(2)33(44-34)27-20-38-40(21-27)16-17-42-46(7,8)36(4,5)6/h9-15,18-21,25H,16-17,22H2,1-8H3/t25-/m1/s1
• InChIKey: UJIWJNJPNWWDOD-RUZDIDTESA-N
• XLogP: 9.78
• TPSA: 79.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.36
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one?

The IUPAC name of 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one (CID 171611020) is 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one.

What is the SMILES notation for 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one?

The canonical SMILES for 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2SCc2ccccc2)c2oc(-c3cnn(CCO[Si](C)(C)C(C)(C)C)c3)c(C)c(=O)c2c1.

What is the InChIKey of 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one?

The InChIKey is UJIWJNJPNWWDOD-RUZDIDTESA-N. The full InChI is InChI=1S/C36H42ClN3O4SSi/c1-23-18-28(25(3)43-30-14-15-31(37)39-35(30)45-22-26-12-10-9-11-13-26)34-29(19-23)32(41)24(2)33(44-34)27-20-38-40(21-27)16-17-42-46(7,8)36(4,5)6/h9-15,18-21,25H,16-17,22H2,1-8H3/t25-/m1/s1.

What are the key properties of 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one?

8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one has a molecular weight of 676.36 g/mol, XLogP of 9.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one is sourced from PubChem (CID 171611020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).