3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium

C21H28FN4O2S+ — CID 7588183

IUPAC3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c2c(c(SCC(=O)Nc3ccccc3F)nc1=O)CCCC2
InChIInChI=1S/C21H27FN4O2S/c1-25(2)12-7-13-26-18-11-6-3-8-15(18)20(24-21(26)28)29-14-19(27)23-17-10-5-4-9-16(17)22/h4-5,9-10H,3,6-8,11-14H2,1-2H3,(H,23,27)/p+1
InChIKeyMKJCMKJCMMVNMC-UHFFFAOYSA-O
MW419.55 g/mol
LogP1.53
Rot. Bonds8

About 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium

3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium (PubChem CID 7588183) has the molecular formula C21H28FN4O2S+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
PubChem CID7588183
Molecular FormulaC21H28FN4O2S+
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c2c(c(SCC(=O)Nc3ccccc3F)nc1=O)CCCC2
InChIInChI=1S/C21H27FN4O2S/c1-25(2)12-7-13-26-18-11-6-3-8-15(18)20(24-21(26)28)29-14-19(27)23-17-10-5-4-9-16(17)22/h4-5,9-10H,3,6-8,11-14H2,1-2H3,(H,23,27)/p+1
InChIKeyMKJCMKJCMMVNMC-UHFFFAOYSA-O
XLogP1.53
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588179
3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588166
dimethyl-[3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl]azanium
CID 7588210
2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium
CID 7588129
3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385610
3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385621
3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385666
N-(2-fluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677765
N-(2-chlorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246286
2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
CID 7385490
2-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
CID 7385571
diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium
CID 7385603

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium (CID 7588183) is 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium is C[NH+](C)CCCn1c2c(c(SCC(=O)Nc3ccccc3F)nc1=O)CCCC2.
What is the InChIKey of 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The InChIKey is MKJCMKJCMMVNMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27FN4O2S/c1-25(2)12-7-13-26-18-11-6-3-8-15(18)20(24-21(26)28)29-14-19(27)23-17-10-5-4-9-16(17)22/h4-5,9-10H,3,6-8,11-14H2,1-2H3,(H,23,27)/p+1.
What are the key properties of 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium has a molecular weight of 419.55 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7588183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).