2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide

C31H23ClN4O4S2 — CID 46336254

IUPAC2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CSc1ncc2c(n1)-c1ccc(Cl)cc1N(Cc1ccccc1)S2(=O)=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H23ClN4O4S2/c32-22-11-16-26-27(17-22)36(19-21-7-3-1-4-8-21)42(38,39)28-18-33-31(35-30(26)28)41-20-29(37)34-23-12-14-25(15-13-23)40-24-9-5-2-6-10-24/h1-18H,19-20H2,(H,34,37)
InChIKeyWCRAZIYWDWZUIG-UHFFFAOYSA-N
MW615.14 g/mol
LogP7.03
Rot. Bonds8

About 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide

2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide (PubChem CID 46336254) has the molecular formula C31H23ClN4O4S2 and a molecular weight of 615.14 g/mol. Its IUPAC name is 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
PubChem CID46336254
Molecular FormulaC31H23ClN4O4S2
Molecular Weight615.14 g/mol
Exact Mass614.08
IUPAC Name2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CSc1ncc2c(n1)-c1ccc(Cl)cc1N(Cc1ccccc1)S2(=O)=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H23ClN4O4S2/c32-22-11-16-26-27(17-22)36(19-21-7-3-1-4-8-21)42(38,39)28-18-33-31(35-30(26)28)41-20-29(37)34-23-12-14-25(15-13-23)40-24-9-5-2-6-10-24/h1-18H,19-20H2,(H,34,37)
InChIKeyWCRAZIYWDWZUIG-UHFFFAOYSA-N
XLogP7.03
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.14
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 46336246
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 46336243
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 46336291
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 20938722
2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20938733
2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20938757
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20938688
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 46336306
N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938741
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 20938709
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 20938941
N-(4-chlorophenyl)-2-(5-phenoxypyrimidin-2-yl)sulfanylacetamide
CID 166331146

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide (CID 46336254) is 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide is O=C(CSc1ncc2c(n1)-c1ccc(Cl)cc1N(Cc1ccccc1)S2(=O)=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide?
The InChIKey is WCRAZIYWDWZUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN4O4S2/c32-22-11-16-26-27(17-22)36(19-21-7-3-1-4-8-21)42(38,39)28-18-33-31(35-30(26)28)41-20-29(37)34-23-12-14-25(15-13-23)40-24-9-5-2-6-10-24/h1-18H,19-20H2,(H,34,37).
What are the key properties of 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide?
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide has a molecular weight of 615.14 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 46336254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).