tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate

C31H41ClF2N2O4SSi — CID 167671647

About tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate

tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate (PubChem CID 167671647) has the molecular formula C31H41ClF2N2O4SSi and a molecular weight of 639.28 g/mol. Its IUPAC name is tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate.

Molecular Properties

• Compound Name: tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate
• PubChem CID: 167671647
• Molecular Formula: C31H41ClF2N2O4SSi
• Molecular Weight: 639.28 g/mol
• Exact Mass: 638.22
• IUPAC Name: tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate
• SMILES: CC(C)(C)OC(=O)CCCCCC(=S)Cc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C31H41ClF2N2O4SSi/c1-31(2,3)40-27(37)11-9-7-8-10-22(41)16-21-17-24(33)29(25(34)18-21)39-26-12-13-35-30-28(26)23(32)19-36(30)20-38-14-15-42(4,5)6/h12-13,17-19H,7-11,14-16,20H2,1-6H3
• InChIKey: UEZRSHRMIUGIEH-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 62.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.28
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate?

The IUPAC name of tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate (CID 167671647) is tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate.

What is the SMILES notation for tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate?

The canonical SMILES for tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate is CC(C)(C)OC(=O)CCCCCC(=S)Cc1cc(F)c(Oc2ccnc3c2c(Cl)cn3COCC[Si](C)(C)C)c(F)c1.

What is the InChIKey of tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate?

The InChIKey is UEZRSHRMIUGIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClF2N2O4SSi/c1-31(2,3)40-27(37)11-9-7-8-10-22(41)16-21-17-24(33)29(25(34)18-21)39-26-12-13-35-30-28(26)23(32)19-36(30)20-38-14-15-42(4,5)6/h12-13,17-19H,7-11,14-16,20H2,1-6H3.

What are the key properties of tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate?

tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate has a molecular weight of 639.28 g/mol, XLogP of 9.28, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-7-sulfanylideneoctanoate is sourced from PubChem (CID 167671647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).