tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate

C35H35F3N4O5S — CID 58207755

About tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 58207755) has the molecular formula C35H35F3N4O5S and a molecular weight of 680.75 g/mol. Its IUPAC name is tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 58207755
• Molecular Formula: C35H35F3N4O5S
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.23
• IUPAC Name: tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H35F3N4O5S/c1-35(2,3)47-34(44)42(12-13-45-5)20-24-19-40-33(41(24)4)31-18-28-32(48-31)30(10-11-39-28)46-29-9-6-21(15-27(29)38)14-25(43)16-22-7-8-23(36)17-26(22)37/h6-11,15,17-19H,12-14,16,20H2,1-5H3
• InChIKey: MVJOIOLZDMQVGO-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate (CID 58207755) is tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(F)cc5F)cc4F)c3s2)n1C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate?

The InChIKey is MVJOIOLZDMQVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O5S/c1-35(2,3)47-34(44)42(12-13-45-5)20-24-19-40-33(41(24)4)31-18-28-32(48-31)30(10-11-39-28)46-29-9-6-21(15-27(29)38)14-25(43)16-22-7-8-23(36)17-26(22)37/h6-11,15,17-19H,12-14,16,20H2,1-5H3.

What are the key properties of tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate?

tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 680.75 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[7-[4-[3-(2,4-difluorophenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 58207755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).