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

C21H29N4O2S+ — CID 7588179

IUPAC3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c2c(c(SCC(=O)Nc3ccccc3)nc1=O)CCCC2
InChIInChI=1S/C21H28N4O2S/c1-24(2)13-8-14-25-18-12-7-6-11-17(18)20(23-21(25)27)28-15-19(26)22-16-9-4-3-5-10-16/h3-5,9-10H,6-8,11-15H2,1-2H3,(H,22,26)/p+1
InChIKeyREKBYQKVACXUPT-UHFFFAOYSA-O
MW401.56 g/mol
LogP1.39
Rot. Bonds8

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

3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium (PubChem CID 7588179) has the molecular formula C21H29N4O2S+ and a molecular weight of 401.56 g/mol. Its IUPAC name is 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
PubChem CID7588179
Molecular FormulaC21H29N4O2S+
Molecular Weight401.56 g/mol
Exact Mass401.20
IUPAC Name3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c2c(c(SCC(=O)Nc3ccccc3)nc1=O)CCCC2
InChIInChI=1S/C21H28N4O2S/c1-24(2)13-8-14-25-18-12-7-6-11-17(18)20(23-21(25)27)28-15-19(26)22-16-9-4-3-5-10-16/h3-5,9-10H,6-8,11-15H2,1-2H3,(H,22,26)/p+1
InChIKeyREKBYQKVACXUPT-UHFFFAOYSA-O
XLogP1.39
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588166
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-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588183
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 41245977
3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385666
dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium
CID 7588059
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
N-(4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246182
methyl 4-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 41246184
N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41017807

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium (CID 7588179) is 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium is C[NH+](C)CCCn1c2c(c(SCC(=O)Nc3ccccc3)nc1=O)CCCC2.
What is the InChIKey of 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The InChIKey is REKBYQKVACXUPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O2S/c1-24(2)13-8-14-25-18-12-7-6-11-17(18)20(23-21(25)27)28-15-19(26)22-16-9-4-3-5-10-16/h3-5,9-10H,6-8,11-15H2,1-2H3,(H,22,26)/p+1.
What are the key properties of 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium has a molecular weight of 401.56 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7588179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).