tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

C35H35N7O6S2 — CID 145146632

About tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 145146632) has the molecular formula C35H35N7O6S2 and a molecular weight of 713.84 g/mol. Its IUPAC name is tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• PubChem CID: 145146632
• Molecular Formula: C35H35N7O6S2
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.21
• IUPAC Name: tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NSCCN3C(=O)c4ccccc4C3=O)c2)s1
• InChI: InChI=1S/C35H35N7O6S2/c1-34(2,3)47-32(45)41(24-14-15-27-22(19-24)20-36-42(27)33(46)48-35(4,5)6)31-38-37-28(50-31)21-10-9-11-23(18-21)39-49-17-16-40-29(43)25-12-7-8-13-26(25)30(40)44/h7-15,18-20,39H,16-17H2,1-6H3
• InChIKey: VIKYOQRVPGJZGT-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 148.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 145146632) is tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NSCCN3C(=O)c4ccccc4C3=O)c2)s1.

What is the InChIKey of tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The InChIKey is VIKYOQRVPGJZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O6S2/c1-34(2,3)47-32(45)41(24-14-15-27-22(19-24)20-36-42(27)33(46)48-35(4,5)6)31-38-37-28(50-31)21-10-9-11-23(18-21)39-49-17-16-40-29(43)25-12-7-8-13-26(25)30(40)44/h7-15,18-20,39H,16-17H2,1-6H3.

What are the key properties of tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 713.84 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 145146632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).