N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C19H24IN3O2S — CID 4221447

IUPACN,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC=C(C)Cn1c(SC(C)C(=O)N(CC)CC)nc2ccc(I)cc2c1=O
InChIInChI=1S/C19H24IN3O2S/c1-6-22(7-2)17(24)13(5)26-19-21-16-9-8-14(20)10-15(16)18(25)23(19)11-12(3)4/h8-10,13H,3,6-7,11H2,1-2,4-5H3
InChIKeyXQPCHGLUKHAFFK-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.93
Rot. Bonds7

About N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 4221447) has the molecular formula C19H24IN3O2S and a molecular weight of 485.39 g/mol. Its IUPAC name is N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID4221447
Molecular FormulaC19H24IN3O2S
Molecular Weight485.39 g/mol
Exact Mass485.06
IUPAC NameN,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC=C(C)Cn1c(SC(C)C(=O)N(CC)CC)nc2ccc(I)cc2c1=O
InChIInChI=1S/C19H24IN3O2S/c1-6-22(7-2)17(24)13(5)26-19-21-16-9-8-14(20)10-15(16)18(25)23(19)11-12(3)4/h8-10,13H,3,6-7,11H2,1-2,4-5H3
InChIKeyXQPCHGLUKHAFFK-UHFFFAOYSA-N
XLogP3.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(3-ethyl-6-iodo-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 4314425
6-iodo-3-(2-methylprop-2-enyl)-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 2959841
(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 1299577
N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2960536
N,N-diethyl-2-[6-iodo-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2967466
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylpropanamide
CID 86997524
N,N-diethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 6489112
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
2-(3-ethyl-6-iodo-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1214252
N,N-diethyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanamide
CID 134038533
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 40847488
(2R)-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 9329810

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 4221447) is N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is C=C(C)Cn1c(SC(C)C(=O)N(CC)CC)nc2ccc(I)cc2c1=O.
What is the InChIKey of N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is XQPCHGLUKHAFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN3O2S/c1-6-22(7-2)17(24)13(5)26-19-21-16-9-8-14(20)10-15(16)18(25)23(19)11-12(3)4/h8-10,13H,3,6-7,11H2,1-2,4-5H3.
What are the key properties of N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 485.39 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 4221447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).