2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide

C22H22N4O3S2 — CID 20938911

IUPAC2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)NCCc3ccccc3)ncc2S1(=O)=O
InChIInChI=1S/C22H22N4O3S2/c1-2-26-18-11-7-6-10-17(18)21-19(31(26,28)29)14-24-22(25-21)30-15-20(27)23-13-12-16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,23,27)
InChIKeyBJRONEOZQCIXAH-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.12
Rot. Bonds7

About 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide

2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 20938911) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID20938911
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)NCCc3ccccc3)ncc2S1(=O)=O
InChIInChI=1S/C22H22N4O3S2/c1-2-26-18-11-7-6-10-17(18)21-19(31(26,28)29)14-24-22(25-21)30-15-20(27)23-13-12-16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,23,27)
InChIKeyBJRONEOZQCIXAH-UHFFFAOYSA-N
XLogP3.12
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331791
N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938898
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 20938884
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 20938722
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 20938899
N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 22424750
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 20938709
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331804
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20938688
6-ethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331815
N-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide (CID 20938911) is 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide is CCN1c2ccccc2-c2nc(SCC(=O)NCCc3ccccc3)ncc2S1(=O)=O.
What is the InChIKey of 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is BJRONEOZQCIXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-2-26-18-11-7-6-10-17(18)21-19(31(26,28)29)14-24-22(25-21)30-15-20(27)23-13-12-16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,23,27).
What are the key properties of 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide?
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 454.58 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 20938911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).