2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol

C21H24N2OS — CID 7221513

IUPAC2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol
SMILESCSc1ccc([C@H]2[C@@H]3CCCc4ccccc4C3=NN2CCO)cc1
InChIInChI=1S/C21H24N2OS/c1-25-17-11-9-16(10-12-17)21-19-8-4-6-15-5-2-3-7-18(15)20(19)22-23(21)13-14-24/h2-3,5,7,9-12,19,21,24H,4,6,8,13-14H2,1H3/t19-,21+/m1/s1
InChIKeyPBLWODZKMXNWDG-CTNGQTDRSA-N
MW352.50 g/mol
LogP4.11
Rot. Bonds4

About 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol

2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol (PubChem CID 7221513) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol.

Molecular Properties

Compound Name2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol
PubChem CID7221513
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol
SMILESCSc1ccc([C@H]2[C@@H]3CCCc4ccccc4C3=NN2CCO)cc1
InChIInChI=1S/C21H24N2OS/c1-25-17-11-9-16(10-12-17)21-19-8-4-6-15-5-2-3-7-18(15)20(19)22-23(21)13-14-24/h2-3,5,7,9-12,19,21,24H,4,6,8,13-14H2,1H3/t19-,21+/m1/s1
InChIKeyPBLWODZKMXNWDG-CTNGQTDRSA-N
XLogP4.11
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol with MolForge

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Related Compounds

2-[3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
CID 23909376
(5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene
CID 7221488
(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
CID 5467466
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 3766350
1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 11840864
(3R,3aS)-3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbothioamide
CID 5467467
2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene
CID 15111837
3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine
CID 54547244
3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine
CID 54073618
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 23764128
1-[(4-methylsulfanylphenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60580789

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol?
The IUPAC name of 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol (CID 7221513) is 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol.
What is the SMILES notation for 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol?
The canonical SMILES for 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol is CSc1ccc([C@H]2[C@@H]3CCCc4ccccc4C3=NN2CCO)cc1.
What is the InChIKey of 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol?
The InChIKey is PBLWODZKMXNWDG-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-25-17-11-9-16(10-12-17)21-19-8-4-6-15-5-2-3-7-18(15)20(19)22-23(21)13-14-24/h2-3,5,7,9-12,19,21,24H,4,6,8,13-14H2,1H3/t19-,21+/m1/s1.
What are the key properties of 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol?
2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol has a molecular weight of 352.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol is sourced from PubChem (CID 7221513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).