3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one

C23H25N5O4S — CID 42735158

IUPAC3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCCn1c(SC(C)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N5O4S/c1-3-27-22(30)19-6-4-5-7-20(19)24-23(27)33-16(2)21(29)26-14-12-25(13-15-26)17-8-10-18(11-9-17)28(31)32/h4-11,16H,3,12-15H2,1-2H3
InChIKeyCOBPCBJMUIPIFF-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.15
Rot. Bonds6

About 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one

3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 42735158) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
PubChem CID42735158
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCCn1c(SC(C)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N5O4S/c1-3-27-22(30)19-6-4-5-7-20(19)24-23(27)33-16(2)21(29)26-14-12-25(13-15-26)17-8-10-18(11-9-17)28(31)32/h4-11,16H,3,12-15H2,1-2H3
InChIKeyCOBPCBJMUIPIFF-UHFFFAOYSA-N
XLogP3.15
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42735153
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 42735232
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 40804022
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 7644757
3-ethyl-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 42345766
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309890
3-cyclopropyl-2-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 8980460
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876048

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one (CID 42735158) is 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one is CCn1c(SC(C)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is COBPCBJMUIPIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-3-27-22(30)19-6-4-5-7-20(19)24-23(27)33-16(2)21(29)26-14-12-25(13-15-26)17-8-10-18(11-9-17)28(31)32/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 467.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 42735158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).