[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C21H25N4O3S+ — CID 8926054

IUPAC[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESNC(=O)Cn1c(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C21H24N4O3S/c22-19(26)13-25-20(23-18-8-2-1-7-17(18)21(25)27)14-24(11-15-5-3-9-28-15)12-16-6-4-10-29-16/h1-2,4,6-8,10,15H,3,5,9,11-14H2,(H2,22,26)/p+1/t15-/m0/s1
InChIKeyKVOIXUMHEFTCHH-HNNXBMFYSA-O
MW413.52 g/mol
LogP0.71
Rot. Bonds8

About [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8926054) has the molecular formula C21H25N4O3S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID8926054
Molecular FormulaC21H25N4O3S+
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESNC(=O)Cn1c(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C21H24N4O3S/c22-19(26)13-25-20(23-18-8-2-1-7-17(18)21(25)27)14-24(11-15-5-3-9-28-15)12-16-6-4-10-29-16/h1-2,4,6-8,10,15H,3,5,9,11-14H2,(H2,22,26)/p+1/t15-/m0/s1
InChIKeyKVOIXUMHEFTCHH-HNNXBMFYSA-O
XLogP0.71
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium with MolForge

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Related Compounds

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-cyclooctylazanium
CID 8558706
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787126
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055588
(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium
CID 7614296
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 135751392
(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055454
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 8695677
2-[2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 11931853
2-[2-[(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-4-oxoquinazolin-3-yl]acetamide
CID 17414375
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 8926054) is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is NC(=O)Cn1c(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)nc2ccccc2c1=O.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is KVOIXUMHEFTCHH-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24N4O3S/c22-19(26)13-25-20(23-18-8-2-1-7-17(18)21(25)27)14-24(11-15-5-3-9-28-15)12-16-6-4-10-29-16/h1-2,4,6-8,10,15H,3,5,9,11-14H2,(H2,22,26)/p+1/t15-/m0/s1.
What are the key properties of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 413.52 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8926054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).