ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate

C20H16N2O5S — CID 14709023

IUPACethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2sc(-c3ccccc3[N+](=O)[O-])c(OC)c2n2ccccc12
InChIInChI=1S/C20H16N2O5S/c1-3-27-20(23)15-14-10-6-7-11-21(14)16-17(26-2)18(28-19(15)16)12-8-4-5-9-13(12)22(24)25/h4-11H,3H2,1-2H3
InChIKeyWOTAYXWAWIWZMR-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.91
Rot. Bonds5

About ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate

ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate (PubChem CID 14709023) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate
PubChem CID14709023
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Nameethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2sc(-c3ccccc3[N+](=O)[O-])c(OC)c2n2ccccc12
InChIInChI=1S/C20H16N2O5S/c1-3-27-20(23)15-14-10-6-7-11-21(14)16-17(26-2)18(28-19(15)16)12-8-4-5-9-13(12)22(24)25/h4-11H,3H2,1-2H3
InChIKeyWOTAYXWAWIWZMR-UHFFFAOYSA-N
XLogP4.91
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
CID 21255393
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
diethyl 3-(5-acetylthiophen-2-yl)indolizine-1,2-dicarboxylate
CID 102234862
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 158085251

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate (CID 14709023) is ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate is CCOC(=O)c1c2sc(-c3ccccc3[N+](=O)[O-])c(OC)c2n2ccccc12.
What is the InChIKey of ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate?
The InChIKey is WOTAYXWAWIWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-3-27-20(23)15-14-10-6-7-11-21(14)16-17(26-2)18(28-19(15)16)12-8-4-5-9-13(12)22(24)25/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate?
ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methoxy-2-(2-nitrophenyl)thieno[2,3-b]indolizine-4-carboxylate is sourced from PubChem (CID 14709023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).