N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide

C25H26N4O3S — CID 3244812

IUPACN-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1
InChIInChI=1S/C25H26N4O3S/c30-23(27-17-20-7-6-16-32-20)10-2-1-5-15-29-24(31)21-8-3-4-9-22(21)28-25(29)33-18-19-11-13-26-14-12-19/h3-4,6-9,11-14,16H,1-2,5,10,15,17-18H2,(H,27,30)
InChIKeyMKOABWNEWKDAIC-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.55
Rot. Bonds11

About N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide

N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide (PubChem CID 3244812) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide
PubChem CID3244812
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide
SMILESO=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1
InChIInChI=1S/C25H26N4O3S/c30-23(27-17-20-7-6-16-32-20)10-2-1-5-15-29-24(31)21-8-3-4-9-22(21)28-25(29)33-18-19-11-13-26-14-12-19/h3-4,6-9,11-14,16H,1-2,5,10,15,17-18H2,(H,27,30)
InChIKeyMKOABWNEWKDAIC-UHFFFAOYSA-N
XLogP4.55
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
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 N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide?
The IUPAC name of N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide (CID 3244812) is N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide is O=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide?
The InChIKey is MKOABWNEWKDAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c30-23(27-17-20-7-6-16-32-20)10-2-1-5-15-29-24(31)21-8-3-4-9-22(21)28-25(29)33-18-19-11-13-26-14-12-19/h3-4,6-9,11-14,16H,1-2,5,10,15,17-18H2,(H,27,30).
What are the key properties of N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide?
N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide has a molecular weight of 462.58 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide is sourced from PubChem (CID 3244812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).