2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one

C21H20N4O2S3 — CID 143662104

About 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one

2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 143662104) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one
• PubChem CID: 143662104
• Molecular Formula: C21H20N4O2S3
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.07
• IUPAC Name: 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one
• SMILES: CSNc1ccc2c(c1)SC=C(c1c(O)c(-c3cccs3)nn(CC3CC3)c1=O)N2
• InChI: InChI=1S/C21H20N4O2S3/c1-28-24-13-6-7-14-17(9-13)30-11-15(22-14)18-20(26)19(16-3-2-8-29-16)23-25(21(18)27)10-12-4-5-12/h2-3,6-9,11-12,22,24,26H,4-5,10H2,1H3
• InChIKey: LTXXKRCHLPGOFI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one?

The IUPAC name of 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one (CID 143662104) is 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one.

What is the SMILES notation for 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one?

The canonical SMILES for 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one is CSNc1ccc2c(c1)SC=C(c1c(O)c(-c3cccs3)nn(CC3CC3)c1=O)N2.

What is the InChIKey of 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one?

The InChIKey is LTXXKRCHLPGOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S3/c1-28-24-13-6-7-14-17(9-13)30-11-15(22-14)18-20(26)19(16-3-2-8-29-16)23-25(21(18)27)10-12-4-5-12/h2-3,6-9,11-12,22,24,26H,4-5,10H2,1H3.

What are the key properties of 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one?

2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 456.62 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 143662104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).