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

C23H33N4O2S+ — CID 7588166

IUPAC3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
SMILESCCc1ccc(NC(=O)CSc2nc(=O)n(CCC[NH+](C)C)c3c2CCCC3)cc1
InChIInChI=1S/C23H32N4O2S/c1-4-17-10-12-18(13-11-17)24-21(28)16-30-22-19-8-5-6-9-20(19)27(23(29)25-22)15-7-14-26(2)3/h10-13H,4-9,14-16H2,1-3H3,(H,24,28)/p+1
InChIKeyLLTBRXRNNLUHLI-UHFFFAOYSA-O
MW429.61 g/mol
LogP1.95
Rot. Bonds9

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

3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium (PubChem CID 7588166) has the molecular formula C23H33N4O2S+ and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
PubChem CID7588166
Molecular FormulaC23H33N4O2S+
Molecular Weight429.61 g/mol
Exact Mass429.23
IUPAC Name3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
SMILESCCc1ccc(NC(=O)CSc2nc(=O)n(CCC[NH+](C)C)c3c2CCCC3)cc1
InChIInChI=1S/C23H32N4O2S/c1-4-17-10-12-18(13-11-17)24-21(28)16-30-22-19-8-5-6-9-20(19)27(23(29)25-22)15-7-14-26(2)3/h10-13H,4-9,14-16H2,1-3H3,(H,24,28)/p+1
InChIKeyLLTBRXRNNLUHLI-UHFFFAOYSA-O
XLogP1.95
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium (CID 7588166) is 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium is CCc1ccc(NC(=O)CSc2nc(=O)n(CCC[NH+](C)C)c3c2CCCC3)cc1.
What is the InChIKey of 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The InChIKey is LLTBRXRNNLUHLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N4O2S/c1-4-17-10-12-18(13-11-17)24-21(28)16-30-22-19-8-5-6-9-20(19)27(23(29)25-22)15-7-14-26(2)3/h10-13H,4-9,14-16H2,1-3H3,(H,24,28)/p+1.
What are the key properties of 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium has a molecular weight of 429.61 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7588166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).