3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium

C21H24FN4O2S+ — CID 7582870

IUPAC3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H23FN4O2S/c1-25(2)12-5-13-26-20(28)17-6-3-4-7-18(17)24-21(26)29-14-19(27)23-16-10-8-15(22)9-11-16/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,27)/p+1
InChIKeyRAILKZBPRIPINJ-UHFFFAOYSA-O
MW415.51 g/mol
LogP1.80
Rot. Bonds8

About 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium

3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium (PubChem CID 7582870) has the molecular formula C21H24FN4O2S+ and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
PubChem CID7582870
Molecular FormulaC21H24FN4O2S+
Molecular Weight415.51 g/mol
Exact Mass415.16
IUPAC Name3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H23FN4O2S/c1-25(2)12-5-13-26-20(28)17-6-3-4-7-18(17)24-21(26)29-14-19(27)23-16-10-8-15(22)9-11-16/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,27)/p+1
InChIKeyRAILKZBPRIPINJ-UHFFFAOYSA-O
XLogP1.80
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium with MolForge

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Related Compounds

dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 7582822
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374241
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582777
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7582874
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium?
The IUPAC name of 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium (CID 7582870) is 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium is C[NH+](C)CCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium?
The InChIKey is RAILKZBPRIPINJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23FN4O2S/c1-25(2)12-5-13-26-20(28)17-6-3-4-7-18(17)24-21(26)29-14-19(27)23-16-10-8-15(22)9-11-16/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,27)/p+1.
What are the key properties of 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium?
3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium has a molecular weight of 415.51 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium is sourced from PubChem (CID 7582870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).