N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide

C24H20N6O3S — CID 55833492

IUPACN-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CSc2nnc3n(CC=C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C24H20N6O3S/c1-3-12-29-22(33)18-10-5-6-11-19(18)30-23(29)27-28-24(30)34-15-21(32)25-14-20(31)26-17-9-7-8-16(4-2)13-17/h2-3,5-11,13H,1,12,14-15H2,(H,25,32)(H,26,31)
InChIKeyVBGMDFOZJDUMCJ-UHFFFAOYSA-N
MW472.53 g/mol
LogP2.06
Rot. Bonds8

About N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide

N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 55833492) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID55833492
Molecular FormulaC24H20N6O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC NameN-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CSc2nnc3n(CC=C)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C24H20N6O3S/c1-3-12-29-22(33)18-10-5-6-11-19(18)30-23(29)27-28-24(30)34-15-21(32)25-14-20(31)26-17-9-7-8-16(4-2)13-17/h2-3,5-11,13H,1,12,14-15H2,(H,25,32)(H,26,31)
InChIKeyVBGMDFOZJDUMCJ-UHFFFAOYSA-N
XLogP2.06
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 55814803
N-(3,5-dimethylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705431
methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
CID 2412870
N-(4-cyanophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700803
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38209266
N-(3-chloro-4-fluorophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2408357
N-(4-tert-butylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2428311
2,2-dimethyl-N-[4-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 24647266
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16508397
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
N-hexyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40681273
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N'-[3-(trifluoromethyl)phenyl]acetohydrazide
CID 55560492

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide (CID 55833492) is N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide is C#Cc1cccc(NC(=O)CNC(=O)CSc2nnc3n(CC=C)c(=O)c4ccccc4n23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is VBGMDFOZJDUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S/c1-3-12-29-22(33)18-10-5-6-11-19(18)30-23(29)27-28-24(30)34-15-21(32)25-14-20(31)26-17-9-7-8-16(4-2)13-17/h2-3,5-11,13H,1,12,14-15H2,(H,25,32)(H,26,31).
What are the key properties of N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide?
N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 472.53 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 55833492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).