2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H19FN4O3S3 — CID 4880569

IUPAC2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1
InChIInChI=1S/C21H19FN4O3S3/c1-2-11-30-21-25-24-20(31-21)23-19(27)17-12-14-7-3-4-8-15(14)13-26(17)32(28,29)18-10-6-5-9-16(18)22/h2-10,17H,1,11-13H2,(H,23,24,27)
InChIKeySJIXQVICCUATPC-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.71
Rot. Bonds7

About 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4880569) has the molecular formula C21H19FN4O3S3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4880569
Molecular FormulaC21H19FN4O3S3
Molecular Weight490.61 g/mol
Exact Mass490.06
IUPAC Name2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1
InChIInChI=1S/C21H19FN4O3S3/c1-2-11-30-21-25-24-20(31-21)23-19(27)17-12-14-7-3-4-8-15(14)13-26(17)32(28,29)18-10-6-5-9-16(18)22/h2-10,17H,1,11-13H2,(H,23,24,27)
InChIKeySJIXQVICCUATPC-UHFFFAOYSA-N
XLogP3.71
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 40974834
2-(2-fluorophenyl)sulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4281540
(3R)-2-(2-fluorophenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2395743
N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3406104
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
(3R)-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2087111
2-(4-fluorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3934589
(3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2471075
(E)-3-(2-fluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 8697383
2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884729
4,4-difluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167864114
4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133228127

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4880569) is 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=CCSc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1.
What is the InChIKey of 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SJIXQVICCUATPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S3/c1-2-11-30-21-25-24-20(31-21)23-19(27)17-12-14-7-3-4-8-15(14)13-26(17)32(28,29)18-10-6-5-9-16(18)22/h2-10,17H,1,11-13H2,(H,23,24,27).
What are the key properties of 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4880569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).