tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate

C23H23NO2S3 — CID 15468138

IUPACtert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate
SMILESCCc1cc2c(s1)SC(c1ccccc1)=C(c1cccs1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H23NO2S3/c1-5-16-14-17-21(28-16)29-20(15-10-7-6-8-11-15)19(18-12-9-13-27-18)24(17)22(25)26-23(2,3)4/h6-14H,5H2,1-4H3
InChIKeyFROTWPYPMJKUKT-UHFFFAOYSA-N
MW441.64 g/mol
LogP7.75
Rot. Bonds3

About tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate

tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate (PubChem CID 15468138) has the molecular formula C23H23NO2S3 and a molecular weight of 441.64 g/mol. Its IUPAC name is tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate
PubChem CID15468138
Molecular FormulaC23H23NO2S3
Molecular Weight441.64 g/mol
Exact Mass441.09
IUPAC Nametert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate
SMILESCCc1cc2c(s1)SC(c1ccccc1)=C(c1cccs1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H23NO2S3/c1-5-16-14-17-21(28-16)29-20(15-10-7-6-8-11-15)19(18-12-9-13-27-18)24(17)22(25)26-23(2,3)4/h6-14H,5H2,1-4H3
InChIKeyFROTWPYPMJKUKT-UHFFFAOYSA-N
XLogP7.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate with MolForge

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Related Compounds

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CID 11850858
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CID 122385816
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tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
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tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate
CID 102151559
tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate?
The IUPAC name of tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate (CID 15468138) is tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate?
The canonical SMILES for tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate is CCc1cc2c(s1)SC(c1ccccc1)=C(c1cccs1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate?
The InChIKey is FROTWPYPMJKUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S3/c1-5-16-14-17-21(28-16)29-20(15-10-7-6-8-11-15)19(18-12-9-13-27-18)24(17)22(25)26-23(2,3)4/h6-14H,5H2,1-4H3.
What are the key properties of tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate?
tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate has a molecular weight of 441.64 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethyl-3-phenyl-2-thiophen-2-ylthieno[2,3-b][1,4]thiazine-1-carboxylate is sourced from PubChem (CID 15468138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).