2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

C19H17N3O2S2 — CID 53331791

IUPAC2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCCN1c2ccccc2-c2nc(SCc3ccccc3)ncc2S1(=O)=O
InChIInChI=1S/C19H17N3O2S2/c1-2-22-16-11-7-6-10-15(16)18-17(26(22,23)24)12-20-19(21-18)25-13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3
InChIKeyAIBNVPNDIQPZOA-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.96
Rot. Bonds4

About 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide

2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (PubChem CID 53331791) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
PubChem CID53331791
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
SMILESCCN1c2ccccc2-c2nc(SCc3ccccc3)ncc2S1(=O)=O
InChIInChI=1S/C19H17N3O2S2/c1-2-22-16-11-7-6-10-15(16)18-17(26(22,23)24)12-20-19(21-18)25-13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3
InChIKeyAIBNVPNDIQPZOA-UHFFFAOYSA-N
XLogP3.96
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The IUPAC name of 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide (CID 53331791) is 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide.
What is the SMILES notation for 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The canonical SMILES for 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is CCN1c2ccccc2-c2nc(SCc3ccccc3)ncc2S1(=O)=O.
What is the InChIKey of 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
The InChIKey is AIBNVPNDIQPZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-2-22-16-11-7-6-10-15(16)18-17(26(22,23)24)12-20-19(21-18)25-13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide?
2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide has a molecular weight of 383.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide is sourced from PubChem (CID 53331791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).