2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate

C35H39FN4O7S2 — CID 87542297

About 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate

2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate (PubChem CID 87542297) has the molecular formula C35H39FN4O7S2 and a molecular weight of 710.85 g/mol. Its IUPAC name is 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate.

Molecular Properties

• Compound Name: 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
• PubChem CID: 87542297
• Molecular Formula: C35H39FN4O7S2
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.22
• IUPAC Name: 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
• SMILES: CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN(CCOC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)sc23)c(F)c1
• InChI: InChI=1S/C35H39FN4O7S2/c1-21(41)38-31(48)39-24-12-13-27(25(36)18-24)45-28-14-15-37-26-19-29(49-30(26)28)23-10-8-22(9-11-23)20-40(32(42)46-34(2,3)4)16-17-44-33(43)47-35(5,6)7/h8-15,18-19H,16-17,20H2,1-7H3,(H2,38,39,41,48)
• InChIKey: QFHPVKFNLUASAW-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate?

The IUPAC name of 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate (CID 87542297) is 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate.

What is the SMILES notation for 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate?

The canonical SMILES for 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate is CC(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN(CCOC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)sc23)c(F)c1.

What is the InChIKey of 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate?

The InChIKey is QFHPVKFNLUASAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O7S2/c1-21(41)38-31(48)39-24-12-13-27(25(36)18-24)45-28-14-15-37-26-19-29(49-30(26)28)23-10-8-22(9-11-23)20-40(32(42)46-34(2,3)4)16-17-44-33(43)47-35(5,6)7/h8-15,18-19H,16-17,20H2,1-7H3,(H2,38,39,41,48).

What are the key properties of 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate?

2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate has a molecular weight of 710.85 g/mol, XLogP of 8.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate is sourced from PubChem (CID 87542297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).