tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate

C22H30N4O6S2 — CID 156824072

IUPACtert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate
SMILESCOc1cc2ncc(C#N)c(SCCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C22H30N4O6S2/c1-22(2,3)32-21(27)26-34(28,29)25-9-7-6-8-10-33-20-15(13-23)14-24-17-12-19(31-5)18(30-4)11-16(17)20/h11-12,14,25H,6-10H2,1-5H3,(H,26,27)
InChIKeyATUGHYYGHHMMPZ-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.75
Rot. Bonds11

About tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate

tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate (PubChem CID 156824072) has the molecular formula C22H30N4O6S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate
PubChem CID156824072
Molecular FormulaC22H30N4O6S2
Molecular Weight510.64 g/mol
Exact Mass510.16
IUPAC Nametert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate
SMILESCOc1cc2ncc(C#N)c(SCCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C22H30N4O6S2/c1-22(2,3)32-21(27)26-34(28,29)25-9-7-6-8-10-33-20-15(13-23)14-24-17-12-19(31-5)18(30-4)11-16(17)20/h11-12,14,25H,6-10H2,1-5H3,(H,26,27)
InChIKeyATUGHYYGHHMMPZ-UHFFFAOYSA-N
XLogP3.75
TPSA139.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate with MolForge

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Related Compounds

tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid
CID 166071320
4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156823975
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
CID 166693177
5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate
CID 175452445
tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid
CID 166071311
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate
CID 175452464
tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate
CID 166712993
4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824040
tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
CID 159883569
methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate
CID 59164216
tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 156823997
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate (CID 156824072) is tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate is COc1cc2ncc(C#N)c(SCCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c2cc1OC.
What is the InChIKey of tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate?
The InChIKey is ATUGHYYGHHMMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S2/c1-22(2,3)32-21(27)26-34(28,29)25-9-7-6-8-10-33-20-15(13-23)14-24-17-12-19(31-5)18(30-4)11-16(17)20/h11-12,14,25H,6-10H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate?
tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate is sourced from PubChem (CID 156824072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).