3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one

C27H26N4O5S — CID 5096014

IUPAC3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3cccc([N+](=O)[O-])c3)nc3ccc(N4CCOCC4)cc3c2=O)cc1
InChIInChI=1S/C27H26N4O5S/c1-35-23-8-5-19(6-9-23)17-30-26(32)24-16-21(29-11-13-36-14-12-29)7-10-25(24)28-27(30)37-18-20-3-2-4-22(15-20)31(33)34/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyLLFXVEVBPZOMDK-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.49
Rot. Bonds8

About 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 5096014) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID5096014
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3cccc([N+](=O)[O-])c3)nc3ccc(N4CCOCC4)cc3c2=O)cc1
InChIInChI=1S/C27H26N4O5S/c1-35-23-8-5-19(6-9-23)17-30-26(32)24-16-21(29-11-13-36-14-12-29)7-10-25(24)28-27(30)37-18-20-3-2-4-22(15-20)31(33)34/h2-10,15-16H,11-14,17-18H2,1H3
InChIKeyLLFXVEVBPZOMDK-UHFFFAOYSA-N
XLogP4.49
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
CID 5096012
N-(4-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3374072
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 3374219
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46370210
3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 4103886
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
CID 4299251
2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-benzyl-6-morpholin-4-ylquinazolin-4-one
CID 23910304

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 5096014) is 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one is COc1ccc(Cn2c(SCc3cccc([N+](=O)[O-])c3)nc3ccc(N4CCOCC4)cc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is LLFXVEVBPZOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-35-23-8-5-19(6-9-23)17-30-26(32)24-16-21(29-11-13-36-14-12-29)7-10-25(24)28-27(30)37-18-20-3-2-4-22(15-20)31(33)34/h2-10,15-16H,11-14,17-18H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 518.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 5096014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).