prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C23H23N5O3S2 — CID 46304207

IUPACprop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)nc1C
InChIInChI=1S/C23H23N5O3S2/c1-5-10-31-21(30)20-15(4)24-22(33-20)25-18(29)9-11-32-23-27-26-17-12-14(3)16-8-6-7-13(2)19(16)28(17)23/h5-8,12H,1,9-11H2,2-4H3,(H,24,25,29)
InChIKeyKYNREBDIXHSETB-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.73
Rot. Bonds8

About prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46304207) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46304207
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Nameprop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)nc1C
InChIInChI=1S/C23H23N5O3S2/c1-5-10-31-21(30)20-15(4)24-22(33-20)25-18(29)9-11-32-23-27-26-17-12-14(3)16-8-6-7-13(2)19(16)28(17)23/h5-8,12H,1,9-11H2,2-4H3,(H,24,25,29)
InChIKeyKYNREBDIXHSETB-UHFFFAOYSA-N
XLogP4.73
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16876745
ethyl 2-[[2-[(9-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16876600
prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate
CID 46304298
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 39758324
N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304164
prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 39773541
N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304155
2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46304244
N-(5-chloro-2-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304168
N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304169
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16876739
prop-2-enyl 4-methyl-2-[3-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-thiazole-5-carboxylate
CID 46305004

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 46304207) is prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)nc1C.
What is the InChIKey of prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KYNREBDIXHSETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-5-10-31-21(30)20-15(4)24-22(33-20)25-18(29)9-11-32-23-27-26-17-12-14(3)16-8-6-7-13(2)19(16)28(17)23/h5-8,12H,1,9-11H2,2-4H3,(H,24,25,29).
What are the key properties of prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46304207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).