N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C20H19N5O2S2 — CID 16508403

IUPACN-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3cccs3)nnc12
InChIInChI=1S/C20H19N5O2S2/c1-3-10-24-18(27)15-8-4-5-9-16(15)25-19(24)21-22-20(25)29-13-17(26)23(2)12-14-7-6-11-28-14/h3-9,11H,1,10,12-13H2,2H3
InChIKeyBGWWYANCPNPITC-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.04
Rot. Bonds7

About N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 16508403) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID16508403
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC NameN-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3cccs3)nnc12
InChIInChI=1S/C20H19N5O2S2/c1-3-10-24-18(27)15-8-4-5-9-16(15)25-19(24)21-22-20(25)29-13-17(26)23(2)12-14-7-6-11-28-14/h3-9,11H,1,10,12-13H2,2H3
InChIKeyBGWWYANCPNPITC-UHFFFAOYSA-N
XLogP3.04
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(naphthalen-2-ylmethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46808518
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 55347718
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylacetamide
CID 2700796
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56509743
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 34390297
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 16541169
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
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
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2705448
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
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 16508403) is N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3cccs3)nnc12.
What is the InChIKey of N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is BGWWYANCPNPITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-3-10-24-18(27)15-8-4-5-9-16(15)25-19(24)21-22-20(25)29-13-17(26)23(2)12-14-7-6-11-28-14/h3-9,11H,1,10,12-13H2,2H3.
What are the key properties of N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 425.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 16508403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).