1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide

C24H19N5O4S2 — CID 139208246

About 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide

1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 139208246) has the molecular formula C24H19N5O4S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
• PubChem CID: 139208246
• Molecular Formula: C24H19N5O4S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.09
• IUPAC Name: 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
• SMILES: COc1cc(-c2cccnc2OC)ccc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
• InChI: InChI=1S/C24H19N5O4S2/c1-32-21-13-15(19-4-3-10-26-23(19)33-2)5-7-20(21)22-18-8-6-17(12-16(18)9-11-25-22)35(30,31)29-24-28-27-14-34-24/h3-14H,1-2H3,(H,28,29)
• InChIKey: VYNAHAYBGDLPBR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?

The IUPAC name of 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (CID 139208246) is 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.

What is the SMILES notation for 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?

The canonical SMILES for 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is COc1cc(-c2cccnc2OC)ccc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12.

What is the InChIKey of 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?

The InChIKey is VYNAHAYBGDLPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4S2/c1-32-21-13-15(19-4-3-10-26-23(19)33-2)5-7-20(21)22-18-8-6-17(12-16(18)9-11-25-22)35(30,31)29-24-28-27-14-34-24/h3-14H,1-2H3,(H,28,29).

What are the key properties of 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?

1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 505.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 139208246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).