(1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol

C20H20N2OS — CID 3058855

IUPAC(1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol
SMILESC[C@H]1SC2=N[C@H]3c4ccccc4CC[C@@H]3N2[C@]1(O)c1ccccc1
InChIInChI=1S/C20H20N2OS/c1-13-20(23,15-8-3-2-4-9-15)22-17-12-11-14-7-5-6-10-16(14)18(17)21-19(22)24-13/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18+,20-/m1/s1
InChIKeyGASCQHZZZZWUTG-VYVMZURQSA-N
MW336.46 g/mol
LogP3.69
Rot. Bonds1

About (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol

(1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol (PubChem CID 3058855) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol.

Molecular Properties

Compound Name(1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol
PubChem CID3058855
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol
SMILESC[C@H]1SC2=N[C@H]3c4ccccc4CC[C@@H]3N2[C@]1(O)c1ccccc1
InChIInChI=1S/C20H20N2OS/c1-13-20(23,15-8-3-2-4-9-15)22-17-12-11-14-7-5-6-10-16(14)18(17)21-19(22)24-13/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18+,20-/m1/s1
InChIKeyGASCQHZZZZWUTG-VYVMZURQSA-N
XLogP3.69
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol?
The IUPAC name of (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol (CID 3058855) is (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol.
What is the SMILES notation for (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol?
The canonical SMILES for (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol is C[C@H]1SC2=N[C@H]3c4ccccc4CC[C@@H]3N2[C@]1(O)c1ccccc1.
What is the InChIKey of (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol?
The InChIKey is GASCQHZZZZWUTG-VYVMZURQSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-13-20(23,15-8-3-2-4-9-15)22-17-12-11-14-7-5-6-10-16(14)18(17)21-19(22)24-13/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18+,20-/m1/s1.
What are the key properties of (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol?
(1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol has a molecular weight of 336.46 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol is sourced from PubChem (CID 3058855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).