2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C24H20N6O2S2 — CID 2998944

IUPAC2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12
InChIInChI=1S/C24H20N6O2S2/c1-3-13-29-21(32)17-11-7-8-12-19(17)30-23(29)27-28-24(30)34-15(2)20(31)26-22-25-18(14-33-22)16-9-5-4-6-10-16/h3-12,14-15H,1,13H2,2H3,(H,25,26,31)
InChIKeyFOPMPPVVVNBPHJ-UHFFFAOYSA-N
MW488.60 g/mol
LogP4.47
Rot. Bonds7

About 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 2998944) has the molecular formula C24H20N6O2S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID2998944
Molecular FormulaC24H20N6O2S2
Molecular Weight488.60 g/mol
Exact Mass488.11
IUPAC Name2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12
InChIInChI=1S/C24H20N6O2S2/c1-3-13-29-21(32)17-11-7-8-12-19(17)30-23(29)27-28-24(30)34-15(2)20(31)26-22-25-18(14-33-22)16-9-5-4-6-10-16/h3-12,14-15H,1,13H2,2H3,(H,25,26,31)
InChIKeyFOPMPPVVVNBPHJ-UHFFFAOYSA-N
XLogP4.47
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 2998944) is 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is C=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)nnc12.
What is the InChIKey of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is FOPMPPVVVNBPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S2/c1-3-13-29-21(32)17-11-7-8-12-19(17)30-23(29)27-28-24(30)34-15(2)20(31)26-22-25-18(14-33-22)16-9-5-4-6-10-16/h3-12,14-15H,1,13H2,2H3,(H,25,26,31).
What are the key properties of 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 488.60 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2998944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).