S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine

C29H30F4N6S — CID 166649673

IUPACS-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine
SMILESC=C(CCc1ccc(C(F)(F)F)cc1Cn1ncc(C)n1)N1CC2=C(C1)CN(C(=C)c1ccc(SN)cc1F)C2
InChIInChI=1S/C29H30F4N6S/c1-18-12-35-39(36-18)17-22-10-25(29(31,32)33)7-6-21(22)5-4-19(2)37-13-23-15-38(16-24(23)14-37)20(3)27-9-8-26(40-34)11-28(27)30/h6-12H,2-5,13-17,34H2,1H3
InChIKeyDQXJWUUCYXTLHJ-UHFFFAOYSA-N
MW570.66 g/mol
LogP5.80
Rot. Bonds9

About S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine

S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine (PubChem CID 166649673) has the molecular formula C29H30F4N6S and a molecular weight of 570.66 g/mol. Its IUPAC name is S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine
PubChem CID166649673
Molecular FormulaC29H30F4N6S
Molecular Weight570.66 g/mol
Exact Mass570.22
IUPAC NameS-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine
SMILESC=C(CCc1ccc(C(F)(F)F)cc1Cn1ncc(C)n1)N1CC2=C(C1)CN(C(=C)c1ccc(SN)cc1F)C2
InChIInChI=1S/C29H30F4N6S/c1-18-12-35-39(36-18)17-22-10-25(29(31,32)33)7-6-21(22)5-4-19(2)37-13-23-15-38(16-24(23)14-37)20(3)27-9-8-26(40-34)11-28(27)30/h6-12H,2-5,13-17,34H2,1H3
InChIKeyDQXJWUUCYXTLHJ-UHFFFAOYSA-N
XLogP5.80
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-Aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
CID 126737760

Frequently Asked Questions

What is the IUPAC name of S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine (CID 166649673) is S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine is C=C(CCc1ccc(C(F)(F)F)cc1Cn1ncc(C)n1)N1CC2=C(C1)CN(C(=C)c1ccc(SN)cc1F)C2.
What is the InChIKey of S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine?
The InChIKey is DQXJWUUCYXTLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6S/c1-18-12-35-39(36-18)17-22-10-25(29(31,32)33)7-6-21(22)5-4-19(2)37-13-23-15-38(16-24(23)14-37)20(3)27-9-8-26(40-34)11-28(27)30/h6-12H,2-5,13-17,34H2,1H3.
What are the key properties of S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine?
S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine has a molecular weight of 570.66 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 166649673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).