(11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene

C19H23NO2S — CID 130387400

IUPAC(11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene
SMILESCOc1ccc2c(c1OC)CN1CCc3sc(C)cc3[C@@H]1CC2
InChIInChI=1S/C19H23NO2S/c1-12-10-14-16-6-4-13-5-7-17(21-2)19(22-3)15(13)11-20(16)9-8-18(14)23-12/h5,7,10,16H,4,6,8-9,11H2,1-3H3/t16-/m0/s1
InChIKeyQZOXUSYKRCYKDI-INIZCTEOSA-N
MW329.47 g/mol
LogP4.12
Rot. Bonds2

About (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene

(11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene (PubChem CID 130387400) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene.

Molecular Properties

Compound Name(11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene
PubChem CID130387400
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene
SMILESCOc1ccc2c(c1OC)CN1CCc3sc(C)cc3[C@@H]1CC2
InChIInChI=1S/C19H23NO2S/c1-12-10-14-16-6-4-13-5-7-17(21-2)19(22-3)15(13)11-20(16)9-8-18(14)23-12/h5,7,10,16H,4,6,8-9,11H2,1-3H3/t16-/m0/s1
InChIKeyQZOXUSYKRCYKDI-INIZCTEOSA-N
XLogP4.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene?
The IUPAC name of (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene (CID 130387400) is (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene.
What is the SMILES notation for (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene?
The canonical SMILES for (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene is COc1ccc2c(c1OC)CN1CCc3sc(C)cc3[C@@H]1CC2.
What is the InChIKey of (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene?
The InChIKey is QZOXUSYKRCYKDI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-12-10-14-16-6-4-13-5-7-17(21-2)19(22-3)15(13)11-20(16)9-8-18(14)23-12/h5,7,10,16H,4,6,8-9,11H2,1-3H3/t16-/m0/s1.
What are the key properties of (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene?
(11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene has a molecular weight of 329.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene is sourced from PubChem (CID 130387400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).