diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium

C20H29N4O2S+ — CID 8882771

IUPACdiethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium
SMILESC=CCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CC[NH+](CC)CC
InChIInChI=1S/C20H28N4O2S/c1-5-12-21-18(25)15(4)27-20-22-17-11-9-8-10-16(17)19(26)24(20)14-13-23(6-2)7-3/h5,8-11,15H,1,6-7,12-14H2,2-4H3,(H,21,25)/p+1/t15-/m1/s1
InChIKeyRUAKDWFOSRKYBJ-OAHLLOKOSA-O
MW389.55 g/mol
LogP1.10
Rot. Bonds10

About diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium

diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium (PubChem CID 8882771) has the molecular formula C20H29N4O2S+ and a molecular weight of 389.55 g/mol. Its IUPAC name is diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium
PubChem CID8882771
Molecular FormulaC20H29N4O2S+
Molecular Weight389.55 g/mol
Exact Mass389.20
IUPAC Namediethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium
SMILESC=CCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CC[NH+](CC)CC
InChIInChI=1S/C20H28N4O2S/c1-5-12-21-18(25)15(4)27-20-22-17-11-9-8-10-16(17)19(26)24(20)14-13-23(6-2)7-3/h5,8-11,15H,1,6-7,12-14H2,2-4H3,(H,21,25)/p+1/t15-/m1/s1
InChIKeyRUAKDWFOSRKYBJ-OAHLLOKOSA-O
XLogP1.10
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium with MolForge

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Related Compounds

methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235119
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
dimethyl-[3-[4-oxo-2-[(2S)-1-oxo-1-(propylamino)propan-2-yl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374281
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46623488
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 42896909
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622763

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium (CID 8882771) is diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium is C=CCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CC[NH+](CC)CC.
What is the InChIKey of diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium?
The InChIKey is RUAKDWFOSRKYBJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H28N4O2S/c1-5-12-21-18(25)15(4)27-20-22-17-11-9-8-10-16(17)19(26)24(20)14-13-23(6-2)7-3/h5,8-11,15H,1,6-7,12-14H2,2-4H3,(H,21,25)/p+1/t15-/m1/s1.
What are the key properties of diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium?
diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium has a molecular weight of 389.55 g/mol, XLogP of 1.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium is sourced from PubChem (CID 8882771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).