(10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C17H13N2O3S2- — CID 9453824

About (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

(10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 9453824) has the molecular formula C17H13N2O3S2- and a molecular weight of 357.44 g/mol. Its IUPAC name is (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 9453824
• Molecular Formula: C17H13N2O3S2-
• Molecular Weight: 357.44 g/mol
• Exact Mass: 357.04
• IUPAC Name: (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• SMILES: Cc1ccc(/C=C2\CCn3c2nc2sc(C(=O)[O-])c(C)c2c3=O)s1
• InChI: InChI=1S/C17H14N2O3S2/c1-8-3-4-11(23-8)7-10-5-6-19-14(10)18-15-12(16(19)20)9(2)13(24-15)17(21)22/h3-4,7H,5-6H2,1-2H3,(H,21,22)/p-1/b10-7+
• InChIKey: QKQKLLSHSVPAIM-JXMROGBWSA-M
• XLogP: 2.44
• TPSA: 75.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.44
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 9453824) is (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1ccc(/C=C2\CCn3c2nc2sc(C(=O)[O-])c(C)c2c3=O)s1.

What is the InChIKey of (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is QKQKLLSHSVPAIM-JXMROGBWSA-M. The full InChI is InChI=1S/C17H14N2O3S2/c1-8-3-4-11(23-8)7-10-5-6-19-14(10)18-15-12(16(19)20)9(2)13(24-15)17(21)22/h3-4,7H,5-6H2,1-2H3,(H,21,22)/p-1/b10-7+.

What are the key properties of (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

(10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 9453824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).