ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate

C20H17NO5S — CID 10971007

IUPACethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate
SMILESCCOC(=O)Oc1cc2sccc2c2c1c1ccccc1n2C(=O)OCC
InChIInChI=1S/C20H17NO5S/c1-3-24-19(22)21-14-8-6-5-7-12(14)17-15(26-20(23)25-4-2)11-16-13(18(17)21)9-10-27-16/h5-11H,3-4H2,1-2H3
InChIKeyMECWZFWTMWBZLU-UHFFFAOYSA-N
MW383.43 g/mol
LogP5.55
Rot. Bonds3

About ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate

ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate (PubChem CID 10971007) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate
PubChem CID10971007
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Nameethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate
SMILESCCOC(=O)Oc1cc2sccc2c2c1c1ccccc1n2C(=O)OCC
InChIInChI=1S/C20H17NO5S/c1-3-24-19(22)21-14-8-6-5-7-12(14)17-15(26-20(23)25-4-2)11-16-13(18(17)21)9-10-27-16/h5-11H,3-4H2,1-2H3
InChIKeyMECWZFWTMWBZLU-UHFFFAOYSA-N
XLogP5.55
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate?
The IUPAC name of ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate (CID 10971007) is ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate.
What is the SMILES notation for ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate?
The canonical SMILES for ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate is CCOC(=O)Oc1cc2sccc2c2c1c1ccccc1n2C(=O)OCC.
What is the InChIKey of ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate?
The InChIKey is MECWZFWTMWBZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-3-24-19(22)21-14-8-6-5-7-12(14)17-15(26-20(23)25-4-2)11-16-13(18(17)21)9-10-27-16/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate?
ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxycarbonyloxythieno[3,2-a]carbazole-10-carboxylate is sourced from PubChem (CID 10971007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).