ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate

C28H23ClN4O5S2 — CID 46336246

About ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate

ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 46336246) has the molecular formula C28H23ClN4O5S2 and a molecular weight of 595.10 g/mol. Its IUPAC name is ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
• PubChem CID: 46336246
• Molecular Formula: C28H23ClN4O5S2
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.08
• IUPAC Name: ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(Cc2ccccc2)S3(=O)=O)cc1
• InChI: InChI=1S/C28H23ClN4O5S2/c1-2-38-27(35)19-8-11-21(12-9-19)31-25(34)17-39-28-30-15-24-26(32-28)22-13-10-20(29)14-23(22)33(40(24,36)37)16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,31,34)
• InChIKey: DLJNUIDLNBJDEM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate (CID 46336246) is ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(Cc2ccccc2)S3(=O)=O)cc1.

What is the InChIKey of ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate?

The InChIKey is DLJNUIDLNBJDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O5S2/c1-2-38-27(35)19-8-11-21(12-9-19)31-25(34)17-39-28-30-15-24-26(32-28)22-13-10-20(29)14-23(22)33(40(24,36)37)16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,31,34).

What are the key properties of ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate?

ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 595.10 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 46336246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).