N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide

C23H27N3O5S3 — CID 155459869

About N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide

N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide (PubChem CID 155459869) has the molecular formula C23H27N3O5S3 and a molecular weight of 521.69 g/mol. Its IUPAC name is N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide
• PubChem CID: 155459869
• Molecular Formula: C23H27N3O5S3
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.11
• IUPAC Name: N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)ccc1OCSC
• InChI: InChI=1S/C23H27N3O5S3/c1-26-12-17(14-4-5-18(31-13-32-3)19(10-14)30-2)21-16(23(26)27)11-20(33-21)22(24)25-15-6-8-34(28,29)9-7-15/h4-5,10-12,15H,6-9,13H2,1-3H3,(H2,24,25)
• InChIKey: SVLUMNNFWNQLQY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide?

The IUPAC name of N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide (CID 155459869) is N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide.

What is the SMILES notation for N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide?

The canonical SMILES for N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide is COc1cc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)ccc1OCSC.

What is the InChIKey of N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide?

The InChIKey is SVLUMNNFWNQLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S3/c1-26-12-17(14-4-5-18(31-13-32-3)19(10-14)30-2)21-16(23(26)27)11-20(33-21)22(24)25-15-6-8-34(28,29)9-7-15/h4-5,10-12,15H,6-9,13H2,1-3H3,(H2,24,25).

What are the key properties of N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide?

N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide has a molecular weight of 521.69 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(1,1-dioxothian-4-yl)-7-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboximidamide is sourced from PubChem (CID 155459869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).