N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide

C25H26N4O3S — CID 3242749

IUPACN-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide
SMILESCCCCCn1c(SCc2ccncc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIInChI=1S/C25H26N4O3S/c1-2-3-4-13-29-24(31)21-8-7-19(23(30)27-16-20-6-5-14-32-20)15-22(21)28-25(29)33-17-18-9-11-26-12-10-18/h5-12,14-15H,2-4,13,16-17H2,1H3,(H,27,30)
InChIKeyQDAIWGONXDMSNO-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.80
Rot. Bonds10

About N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide

N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide (PubChem CID 3242749) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide
PubChem CID3242749
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide
SMILESCCCCCn1c(SCc2ccncc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIInChI=1S/C25H26N4O3S/c1-2-3-4-13-29-24(31)21-8-7-19(23(30)27-16-20-6-5-14-32-20)15-22(21)28-25(29)33-17-18-9-11-26-12-10-18/h5-12,14-15H,2-4,13,16-17H2,1H3,(H,27,30)
InChIKeyQDAIWGONXDMSNO-UHFFFAOYSA-N
XLogP4.80
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.80
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)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide (CID 3242749) is N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide is CCCCCn1c(SCc2ccncc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O.
What is the InChIKey of N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide?
The InChIKey is QDAIWGONXDMSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-2-3-4-13-29-24(31)21-8-7-19(23(30)27-16-20-6-5-14-32-20)15-22(21)28-25(29)33-17-18-9-11-26-12-10-18/h5-12,14-15H,2-4,13,16-17H2,1H3,(H,27,30).
What are the key properties of N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide?
N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-oxo-3-pentyl-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxamide is sourced from PubChem (CID 3242749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).