2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

C21H21N3O5S — CID 51954857

IUPAC2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCOc2cccc([N+](=O)[O-])c2)n1C[C@H]1CCCO1
InChIInChI=1S/C21H21N3O5S/c25-20-18-8-1-2-9-19(18)22-21(23(20)14-17-7-4-10-28-17)30-12-11-29-16-6-3-5-15(13-16)24(26)27/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2/t17-/m1/s1
InChIKeyRKTWYHJDEITGAI-QGZVFWFLSA-N
MW427.48 g/mol
LogP3.65
Rot. Bonds8

About 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 51954857) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID51954857
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCOc2cccc([N+](=O)[O-])c2)n1C[C@H]1CCCO1
InChIInChI=1S/C21H21N3O5S/c25-20-18-8-1-2-9-19(18)22-21(23(20)14-17-7-4-10-28-17)30-12-11-29-16-6-3-5-15(13-16)24(26)27/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2/t17-/m1/s1
InChIKeyRKTWYHJDEITGAI-QGZVFWFLSA-N
XLogP3.65
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 17491957
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869158
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (CID 51954857) is 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is O=c1c2ccccc2nc(SCCOc2cccc([N+](=O)[O-])c2)n1C[C@H]1CCCO1.
What is the InChIKey of 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is RKTWYHJDEITGAI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-20-18-8-1-2-9-19(18)22-21(23(20)14-17-7-4-10-28-17)30-12-11-29-16-6-3-5-15(13-16)24(26)27/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2/t17-/m1/s1.
What are the key properties of 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 427.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 51954857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).