ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate

C21H21N3O5S — CID 93126162

IUPACethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
SMILESCCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C21H21N3O5S/c1-3-8-18(20(26)29-4-2)30-21-22-17-12-6-5-11-16(17)19(25)23(21)14-9-7-10-15(13-14)24(27)28/h5-7,9-13,18H,3-4,8H2,1-2H3/t18-/m1/s1
InChIKeyUIRGRCXIAOWZFG-GOSISDBHSA-N
MW427.48 g/mol
LogP4.12
Rot. Bonds8

About ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate

ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate (PubChem CID 93126162) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
PubChem CID93126162
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
SMILESCCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C21H21N3O5S/c1-3-8-18(20(26)29-4-2)30-21-22-17-12-6-5-11-16(17)19(25)23(21)14-9-7-10-15(13-14)24(27)28/h5-7,9-13,18H,3-4,8H2,1-2H3/t18-/m1/s1
InChIKeyUIRGRCXIAOWZFG-GOSISDBHSA-N
XLogP4.12
TPSA104.33 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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126161
ethyl 2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpentanoate
CID 42805883
N-butan-2-yl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42736386
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 42735232
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
CID 2094457
ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
CID 23772266
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 59052586

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate?
The IUPAC name of ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate (CID 93126162) is ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate?
The canonical SMILES for ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate is CCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate?
The InChIKey is UIRGRCXIAOWZFG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-3-8-18(20(26)29-4-2)30-21-22-17-12-6-5-11-16(17)19(25)23(21)14-9-7-10-15(13-14)24(27)28/h5-7,9-13,18H,3-4,8H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate?
ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate has a molecular weight of 427.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate is sourced from PubChem (CID 93126162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).