1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide

C25H16FN5O3S2 — CID 86687613

IUPAC1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C25H16FN5O3S2/c1-34-23-12-21(15-3-2-4-18(26)9-15)17(13-27)11-22(23)24-20-6-5-19(10-16(20)7-8-28-24)36(32,33)31-25-30-29-14-35-25/h2-12,14H,1H3,(H,30,31)
InChIKeyWTEDGDIMGZBXLR-UHFFFAOYSA-N
MW517.57 g/mol
LogP5.24
Rot. Bonds6

About 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide

1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687613) has the molecular formula C25H16FN5O3S2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687613
Molecular FormulaC25H16FN5O3S2
Molecular Weight517.57 g/mol
Exact Mass517.07
IUPAC Name1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C25H16FN5O3S2/c1-34-23-12-21(15-3-2-4-18(26)9-15)17(13-27)11-22(23)24-20-6-5-19(10-16(20)7-8-28-24)36(32,33)31-25-30-29-14-35-25/h2-12,14H,1H3,(H,30,31)
InChIKeyWTEDGDIMGZBXLR-UHFFFAOYSA-N
XLogP5.24
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687613) is 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is COc1cc(-c2cccc(F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12.
What is the InChIKey of 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is WTEDGDIMGZBXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN5O3S2/c1-34-23-12-21(15-3-2-4-18(26)9-15)17(13-27)11-22(23)24-20-6-5-19(10-16(20)7-8-28-24)36(32,33)31-25-30-29-14-35-25/h2-12,14H,1H3,(H,30,31).
What are the key properties of 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 517.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).