N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide

C32H27N3O3S — CID 22333578

IUPACN-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NCc3ccccc3)ccc2c(=O)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H27N3O3S/c36-29(25-14-8-3-9-15-25)22-39-32-34-28-20-26(30(37)33-21-24-12-6-2-7-13-24)16-17-27(28)31(38)35(32)19-18-23-10-4-1-5-11-23/h1-17,20H,18-19,21-22H2,(H,33,37)
InChIKeyIKOFOIJRRGYKFN-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.54
Rot. Bonds10

About N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide

N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 22333578) has the molecular formula C32H27N3O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
PubChem CID22333578
Molecular FormulaC32H27N3O3S
Molecular Weight533.65 g/mol
Exact Mass533.18
IUPAC NameN-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NCc3ccccc3)ccc2c(=O)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H27N3O3S/c36-29(25-14-8-3-9-15-25)22-39-32-34-28-20-26(30(37)33-21-24-12-6-2-7-13-24)16-17-27(28)31(38)35(32)19-18-23-10-4-1-5-11-23/h1-17,20H,18-19,21-22H2,(H,33,37)
InChIKeyIKOFOIJRRGYKFN-UHFFFAOYSA-N
XLogP5.54
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide?
The IUPAC name of N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide (CID 22333578) is N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide is O=C(CSc1nc2cc(C(=O)NCc3ccccc3)ccc2c(=O)n1CCc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide?
The InChIKey is IKOFOIJRRGYKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3S/c36-29(25-14-8-3-9-15-25)22-39-32-34-28-20-26(30(37)33-21-24-12-6-2-7-13-24)16-17-27(28)31(38)35(32)19-18-23-10-4-1-5-11-23/h1-17,20H,18-19,21-22H2,(H,33,37).
What are the key properties of N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide?
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 22333578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).