tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate

C21H19NO2S2 — CID 135005229

IUPACtert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2cc3ccccc3s2)=CSc2ccccc21
InChIInChI=1S/C21H19NO2S2/c1-21(2,3)24-20(23)22-15-9-5-7-11-18(15)25-13-16(22)19-12-14-8-4-6-10-17(14)26-19/h4-13H,1-3H3
InChIKeyLBUOZCRFGJHHKP-UHFFFAOYSA-N
MW381.52 g/mol
LogP6.75
Rot. Bonds1

About tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate

tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate (PubChem CID 135005229) has the molecular formula C21H19NO2S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate
PubChem CID135005229
Molecular FormulaC21H19NO2S2
Molecular Weight381.52 g/mol
Exact Mass381.09
IUPAC Nametert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2cc3ccccc3s2)=CSc2ccccc21
InChIInChI=1S/C21H19NO2S2/c1-21(2,3)24-20(23)22-15-9-5-7-11-18(15)25-13-16(22)19-12-14-8-4-6-10-17(14)26-19/h4-13H,1-3H3
InChIKeyLBUOZCRFGJHHKP-UHFFFAOYSA-N
XLogP6.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate?
The IUPAC name of tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate (CID 135005229) is tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate is CC(C)(C)OC(=O)N1C(c2cc3ccccc3s2)=CSc2ccccc21.
What is the InChIKey of tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate?
The InChIKey is LBUOZCRFGJHHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S2/c1-21(2,3)24-20(23)22-15-9-5-7-11-18(15)25-13-16(22)19-12-14-8-4-6-10-17(14)26-19/h4-13H,1-3H3.
What are the key properties of tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate?
tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-benzothiophen-2-yl)-1,4-benzothiazine-4-carboxylate is sourced from PubChem (CID 135005229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).