2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

C28H25ClN4O3S2 — CID 46336302

IUPAC2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)c(C)c1
InChIInChI=1S/C28H25ClN4O3S2/c1-17-11-18(2)26(19(3)12-17)31-25(34)16-37-28-30-14-24-27(32-28)22-13-21(29)9-10-23(22)33(38(24,35)36)15-20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3,(H,31,34)
InChIKeyDRUHXTKBXKZDEN-UHFFFAOYSA-N
MW565.12 g/mol
LogP6.16
Rot. Bonds6

About 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 46336302) has the molecular formula C28H25ClN4O3S2 and a molecular weight of 565.12 g/mol. Its IUPAC name is 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID46336302
Molecular FormulaC28H25ClN4O3S2
Molecular Weight565.12 g/mol
Exact Mass564.11
IUPAC Name2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)c(C)c1
InChIInChI=1S/C28H25ClN4O3S2/c1-17-11-18(2)26(19(3)12-17)31-25(34)16-37-28-30-14-24-27(32-28)22-13-21(29)9-10-23(22)33(38(24,35)36)15-20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3,(H,31,34)
InChIKeyDRUHXTKBXKZDEN-UHFFFAOYSA-N
XLogP6.16
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (CID 46336302) is 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)c(C)c1.
What is the InChIKey of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is DRUHXTKBXKZDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S2/c1-17-11-18(2)26(19(3)12-17)31-25(34)16-37-28-30-14-24-27(32-28)22-13-21(29)9-10-23(22)33(38(24,35)36)15-20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3,(H,31,34).
What are the key properties of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 565.12 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 46336302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).