prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate

C25H21N5O3S — CID 108794819

IUPACprop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCn2c3ccccc3c3nc4ccccc4nc32)nc1C
InChIInChI=1S/C25H21N5O3S/c1-3-14-33-24(32)22-15(2)26-25(34-22)29-20(31)12-13-30-19-11-7-4-8-16(19)21-23(30)28-18-10-6-5-9-17(18)27-21/h3-11H,1,12-14H2,2H3,(H,26,29,31)
InChIKeyAEIKGCOXPUGFOD-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.87
Rot. Bonds7

About prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 108794819) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID108794819
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Nameprop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CCn2c3ccccc3c3nc4ccccc4nc32)nc1C
InChIInChI=1S/C25H21N5O3S/c1-3-14-33-24(32)22-15(2)26-25(34-22)29-20(31)12-13-30-19-11-7-4-8-16(19)21-23(30)28-18-10-6-5-9-17(18)27-21/h3-11H,1,12-14H2,2H3,(H,26,29,31)
InChIKeyAEIKGCOXPUGFOD-UHFFFAOYSA-N
XLogP4.87
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-indolo[3,2-b]quinoxalin-6-yl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 108794823
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
prop-2-enyl 4-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 39773541
3-indolo[3,2-b]quinoxalin-6-yl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 108726768
ethyl 5-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738829
4-[(4-methyl-5-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 39187263
2-methylpropyl 4-methyl-2-[3-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 39764131
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
N-(2,5-dimethylpyrazol-3-yl)-3-indolo[3,2-b]quinoxalin-6-ylpropanamide
CID 108806370
prop-2-enyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 108796397
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
ethyl 4-methyl-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 6615144

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 108794819) is prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)CCn2c3ccccc3c3nc4ccccc4nc32)nc1C.
What is the InChIKey of prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is AEIKGCOXPUGFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-3-14-33-24(32)22-15(2)26-25(34-22)29-20(31)12-13-30-19-11-7-4-8-16(19)21-23(30)28-18-10-6-5-9-17(18)27-21/h3-11H,1,12-14H2,2H3,(H,26,29,31).
What are the key properties of prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3-indolo[3,2-b]quinoxalin-6-ylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 108794819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).