ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate

C26H22N4O6S — CID 166606933

IUPACethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc3nsnc23)c2cc(OC)c(OC)cc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H22N4O6S/c1-4-34-26(31)25-23(27-16-6-5-7-17-24(16)29-37-28-17)15-11-20(32-2)21(33-3)12-18(15)30(25)14-8-9-19-22(10-14)36-13-35-19/h5-12,27H,4,13H2,1-3H3
InChIKeyOTPFTKRGLPURDP-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.30
Rot. Bonds7

About ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate

ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate (PubChem CID 166606933) has the molecular formula C26H22N4O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate
PubChem CID166606933
Molecular FormulaC26H22N4O6S
Molecular Weight518.55 g/mol
Exact Mass518.13
IUPAC Nameethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc3nsnc23)c2cc(OC)c(OC)cc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H22N4O6S/c1-4-34-26(31)25-23(27-16-6-5-7-17-24(16)29-37-28-17)15-11-20(32-2)21(33-3)12-18(15)30(25)14-8-9-19-22(10-14)36-13-35-19/h5-12,27H,4,13H2,1-3H3
InChIKeyOTPFTKRGLPURDP-UHFFFAOYSA-N
XLogP5.30
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate
CID 166606903
ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate
CID 166606822
ethyl 1-(1,3-benzodioxol-5-yl)-5-methoxyindole-2-carboxylate
CID 101012963
ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate
CID 66658069
[1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate
CID 67622563
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
N-(2,1,3-benzothiadiazol-4-yl)-3,4,5-triethoxybenzamide
CID 4590084
2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
CID 906517
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
CID 142247607
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71457002
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256229

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate (CID 166606933) is ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate is CCOC(=O)c1c(Nc2cccc3nsnc23)c2cc(OC)c(OC)cc2n1-c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate?
The InChIKey is OTPFTKRGLPURDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-4-34-26(31)25-23(27-16-6-5-7-17-24(16)29-37-28-17)15-11-20(32-2)21(33-3)12-18(15)30(25)14-8-9-19-22(10-14)36-13-35-19/h5-12,27H,4,13H2,1-3H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate?
ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate has a molecular weight of 518.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate is sourced from PubChem (CID 166606933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).