ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate

C20H22N4O4S — CID 3717941

IUPACethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate
SMILESCCNC(=S)NNC(=O)COc1ccc2c(C(=O)OCC)c3ccccn3c2c1
InChIInChI=1S/C20H22N4O4S/c1-3-21-20(29)23-22-17(25)12-28-13-8-9-14-16(11-13)24-10-6-5-7-15(24)18(14)19(26)27-4-2/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H2,21,23,29)
InChIKeyDFMDEWBTNPXELB-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate

ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate (PubChem CID 3717941) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate
PubChem CID3717941
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nameethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate
SMILESCCNC(=S)NNC(=O)COc1ccc2c(C(=O)OCC)c3ccccn3c2c1
InChIInChI=1S/C20H22N4O4S/c1-3-21-20(29)23-22-17(25)12-28-13-8-9-14-16(11-13)24-10-6-5-7-15(24)18(14)19(26)27-4-2/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H2,21,23,29)
InChIKeyDFMDEWBTNPXELB-UHFFFAOYSA-N
XLogP2.16
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate with MolForge

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Related Compounds

ethyl 3-(2-methylprop-2-enoxy)pyrido[1,2-a]indole-10-carboxylate
CID 56644234
ethyl 3-(3-methylbutoxy)pyrido[1,2-a]indole-10-carboxylate
CID 56645067
ethyl 3-(6-methylpyrimidin-4-yl)oxypyrido[1,2-a]indole-10-carboxylate
CID 66666918
pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667599
methyl 3-[4-(dimethylamino)-4-oxobutan-2-yl]oxypyrido[1,2-a]indole-10-carboxylate
CID 66666855
propyl 3-(1-methylsulfonylpropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666599
2-(dimethylamino)ethyl 3-(dimethylcarbamothioyl)pyrido[1,2-a]indole-10-carboxylate
CID 87097174
2-hydroxybut-3-enyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66665871
ethyl 10-methyl-6-oxobenzo[a]quinolizine-7-carboxylate
CID 142738035
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932870
ethyl 2-(4-ethoxy-2-methylphenyl)-3-formylindolizine-1-carboxylate
CID 3830704
ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate
CID 66667145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate (CID 3717941) is ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate is CCNC(=S)NNC(=O)COc1ccc2c(C(=O)OCC)c3ccccn3c2c1.
What is the InChIKey of ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate?
The InChIKey is DFMDEWBTNPXELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-21-20(29)23-22-17(25)12-28-13-8-9-14-16(11-13)24-10-6-5-7-15(24)18(14)19(26)27-4-2/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H2,21,23,29).
What are the key properties of ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate?
ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethoxy]pyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 3717941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).