2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide

C25H24N2O2S2 — CID 31710433

About 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide

2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide (PubChem CID 31710433) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
• PubChem CID: 31710433
• Molecular Formula: C25H24N2O2S2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.13
• IUPAC Name: 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
• SMILES: O=C(C[C@@H]1Sc2ccccc2NC1=O)N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1
• InChI: InChI=1S/C25H24N2O2S2/c28-23(15-22-25(29)26-19-8-3-4-9-20(19)31-22)27-24(21-10-5-13-30-21)18-12-11-16-6-1-2-7-17(16)14-18/h3-5,8-14,22,24H,1-2,6-7,15H2,(H,26,29)(H,27,28)/t22-,24-/m0/s1
• InChIKey: AEQVHOKQGOWWQF-UPVQGACJSA-N
• XLogP: 5.34
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide (CID 31710433) is 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide is O=C(C[C@@H]1Sc2ccccc2NC1=O)N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1.

What is the InChIKey of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide?

The InChIKey is AEQVHOKQGOWWQF-UPVQGACJSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c28-23(15-22-25(29)26-19-8-3-4-9-20(19)31-22)27-24(21-10-5-13-30-21)18-12-11-16-6-1-2-7-17(16)14-18/h3-5,8-14,22,24H,1-2,6-7,15H2,(H,26,29)(H,27,28)/t22-,24-/m0/s1.

What are the key properties of 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide?

2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide has a molecular weight of 448.61 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 31710433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).