tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C38H49ClN4O8SSi — CID 123715639

About tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 123715639) has the molecular formula C38H49ClN4O8SSi and a molecular weight of 785.44 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 123715639
• Molecular Formula: C38H49ClN4O8SSi
• Molecular Weight: 785.44 g/mol
• Exact Mass: 784.27
• IUPAC Name: tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4c(cc3Cl)nc(OC3COC5C(O)COC35)n4COCC[Si](C)(C)C)cc2)c(CC)c1
• InChI: InChI=1S/C38H49ClN4O8SSi/c1-9-23-18-26(52(5,46)42-37(45)51-38(2,3)4)14-15-27(23)24-10-12-25(13-11-24)32-28(39)19-29-35(41-32)43(22-47-16-17-53(6,7)8)36(40-29)50-31-21-49-33-30(44)20-48-34(31)33/h10-15,18-19,30-31,33-34,44H,5,9,16-17,20-22H2,1-4,6-8H3,(H,42,45,46)
• InChIKey: AQTIVIYLNSROMR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 143.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.44
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 123715639) is tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4c(cc3Cl)nc(OC3COC5C(O)COC35)n4COCC[Si](C)(C)C)cc2)c(CC)c1.

What is the InChIKey of tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The InChIKey is AQTIVIYLNSROMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN4O8SSi/c1-9-23-18-26(52(5,46)42-37(45)51-38(2,3)4)14-15-27(23)24-10-12-25(13-11-24)32-28(39)19-29-35(41-32)43(22-47-16-17-53(6,7)8)36(40-29)50-31-21-49-33-30(44)20-48-34(31)33/h10-15,18-19,30-31,33-34,44H,5,9,16-17,20-22H2,1-4,6-8H3,(H,42,45,46).

What are the key properties of tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 785.44 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 123715639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).