tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate

C20H30N4O4S2 — CID 160563363

IUPACtert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate
SMILESCc1cc2ncnc(SCCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C
InChIInChI=1S/C20H30N4O4S2/c1-14-11-16-17(12-15(14)2)21-13-22-18(16)29-10-8-6-7-9-23-30(26,27)24-19(25)28-20(3,4)5/h11-13,23H,6-10H2,1-5H3,(H,24,25)
InChIKeyQZPLEIMLJRJROD-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.87
Rot. Bonds9

About tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate

tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate (PubChem CID 160563363) has the molecular formula C20H30N4O4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate
PubChem CID160563363
Molecular FormulaC20H30N4O4S2
Molecular Weight454.62 g/mol
Exact Mass454.17
IUPAC Nametert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate
SMILESCc1cc2ncnc(SCCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C
InChIInChI=1S/C20H30N4O4S2/c1-14-11-16-17(12-15(14)2)21-13-22-18(16)29-10-8-6-7-9-23-30(26,27)24-19(25)28-20(3,4)5/h11-13,23H,6-10H2,1-5H3,(H,24,25)
InChIKeyQZPLEIMLJRJROD-UHFFFAOYSA-N
XLogP3.87
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate (CID 160563363) is tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate is Cc1cc2ncnc(SCCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1C.
What is the InChIKey of tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate?
The InChIKey is QZPLEIMLJRJROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S2/c1-14-11-16-17(12-15(14)2)21-13-22-18(16)29-10-8-6-7-9-23-30(26,27)24-19(25)28-20(3,4)5/h11-13,23H,6-10H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate?
tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate has a molecular weight of 454.62 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(6,7-dimethylquinazolin-4-yl)sulfanylpentylsulfamoyl]carbamate is sourced from PubChem (CID 160563363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).