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

C22H30N4O6S2 — CID 166071320

IUPACtert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid
SMILESCOc1cc2ncc(C#N)c(SCCCCCNS(=O)(=O)N(C(=O)O)C(C)(C)C)c2cc1OC
InChIInChI=1S/C22H30N4O6S2/c1-22(2,3)26(21(27)28)34(29,30)25-9-7-6-8-10-33-20-15(13-23)14-24-17-12-19(32-5)18(31-4)11-16(17)20/h11-12,14,25H,6-10H2,1-5H3,(H,27,28)
InChIKeyIARHNIPLMXLIIJ-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.00
Rot. Bonds11

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

tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid (PubChem CID 166071320) has the molecular formula C22H30N4O6S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid
PubChem CID166071320
Molecular FormulaC22H30N4O6S2
Molecular Weight510.64 g/mol
Exact Mass510.16
IUPAC Nametert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid
SMILESCOc1cc2ncc(C#N)c(SCCCCCNS(=O)(=O)N(C(=O)O)C(C)(C)C)c2cc1OC
InChIInChI=1S/C22H30N4O6S2/c1-22(2,3)26(21(27)28)34(29,30)25-9-7-6-8-10-33-20-15(13-23)14-24-17-12-19(32-5)18(31-4)11-16(17)20/h11-12,14,25H,6-10H2,1-5H3,(H,27,28)
InChIKeyIARHNIPLMXLIIJ-UHFFFAOYSA-N
XLogP4.00
TPSA141.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid
CID 166071311
tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate
CID 156824072
4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156823975
5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate
CID 175452445
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
CID 166693177
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate
CID 175452464
4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824040
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
CID 141337524
4-(4-bromophenyl)sulfonylsulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
CID 141004579
tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
CID 155099988
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
CID 59164220

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid?
The IUPAC name of tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid (CID 166071320) is tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid is COc1cc2ncc(C#N)c(SCCCCCNS(=O)(=O)N(C(=O)O)C(C)(C)C)c2cc1OC.
What is the InChIKey of tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid?
The InChIKey is IARHNIPLMXLIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S2/c1-22(2,3)26(21(27)28)34(29,30)25-9-7-6-8-10-33-20-15(13-23)14-24-17-12-19(32-5)18(31-4)11-16(17)20/h11-12,14,25H,6-10H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid?
tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid has a molecular weight of 510.64 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid is sourced from PubChem (CID 166071320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).