S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate

C31H35FN2O3S — CID 91804527

IUPACS-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C(C(=O)SCC#CCO)CCC12
InChIInChI=1S/C31H35FN2O3S/c1-30-16-19-18-33-34(22-8-6-21(32)7-9-22)26(19)15-20(30)5-10-23-24-11-12-25(29(37)38-14-4-3-13-35)31(24,2)17-27(36)28(23)30/h6-9,15,18,23-25,27-28,35-36H,5,10-14,16-17H2,1-2H3
InChIKeyHABOXJLCYPICDM-UHFFFAOYSA-N
MW534.70 g/mol
LogP5.04
Rot. Bonds3

About S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate

S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate (PubChem CID 91804527) has the molecular formula C31H35FN2O3S and a molecular weight of 534.70 g/mol. Its IUPAC name is S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate.

Molecular Properties

Compound NameS-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
PubChem CID91804527
Molecular FormulaC31H35FN2O3S
Molecular Weight534.70 g/mol
Exact Mass534.24
IUPAC NameS-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C(C(=O)SCC#CCO)CCC12
InChIInChI=1S/C31H35FN2O3S/c1-30-16-19-18-33-34(22-8-6-21(32)7-9-22)26(19)15-20(30)5-10-23-24-11-12-25(29(37)38-14-4-3-13-35)31(24,2)17-27(36)28(23)30/h6-9,15,18,23-25,27-28,35-36H,5,10-14,16-17H2,1-2H3
InChIKeyHABOXJLCYPICDM-UHFFFAOYSA-N
XLogP5.04
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate with MolForge

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Related Compounds

S-(cyanomethyl) 7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 90914495
S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 89196018
2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
CID 10050883
[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] cyclopropanecarboxylate
CID 25255283
(1S,2R,13S,14S,17R,18S,20S)-17-carbamothioyloxy-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89196040
(1S)-17-(cyclobutanecarbonyloxy)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 163689281
[(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate
CID 143784979
1-[(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 161374423
1-[7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 75304705
[(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate
CID 143785027
[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 3-methylfuran-2-carboxylate
CID 25255783
[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 74435803

Frequently Asked Questions

What is the IUPAC name of S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?
The IUPAC name of S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate (CID 91804527) is S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate.
What is the SMILES notation for S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?
The canonical SMILES for S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C(C(=O)SCC#CCO)CCC12.
What is the InChIKey of S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?
The InChIKey is HABOXJLCYPICDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O3S/c1-30-16-19-18-33-34(22-8-6-21(32)7-9-22)26(19)15-20(30)5-10-23-24-11-12-25(29(37)38-14-4-3-13-35)31(24,2)17-27(36)28(23)30/h6-9,15,18,23-25,27-28,35-36H,5,10-14,16-17H2,1-2H3.
What are the key properties of S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate?
S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate has a molecular weight of 534.70 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate is sourced from PubChem (CID 91804527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).