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

C24H19N5O4S2 — CID 139208246

IUPAC1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccnc2OC)ccc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=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)
InChIKeyVYNAHAYBGDLPBR-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.63
Rot. Bonds7

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 Name1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID139208246
Molecular FormulaC24H19N5O4S2
Molecular Weight505.58 g/mol
Exact Mass505.09
IUPAC Name1-[2-methoxy-4-(2-methoxy-3-pyridinyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccnc2OC)ccc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=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)
InChIKeyVYNAHAYBGDLPBR-UHFFFAOYSA-N
XLogP4.63
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).