(1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

C18H21NO2S — CID 72699812

IUPAC(1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIInChI=1S/C18H21NO2S/c1-3-13-6-12-10-19-5-4-11-7-17(21-2)16(20)8-14(11)15(19)9-18(12)22-13/h6-8,15,20H,3-5,9-10H2,1-2H3/t15-/m0/s1
InChIKeyWCXYNCOEJKTKIB-HNNXBMFYSA-N
MW315.44 g/mol
LogP3.68
Rot. Bonds2

About (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

(1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 72699812) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.

Molecular Properties

Compound Name(1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699812
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIInChI=1S/C18H21NO2S/c1-3-13-6-12-10-19-5-4-11-7-17(21-2)16(20)8-14(11)15(19)9-18(12)22-13/h6-8,15,20H,3-5,9-10H2,1-2H3/t15-/m0/s1
InChIKeyWCXYNCOEJKTKIB-HNNXBMFYSA-N
XLogP3.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The IUPAC name of (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699812) is (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.
What is the SMILES notation for (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The canonical SMILES for (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is CCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2.
What is the InChIKey of (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is WCXYNCOEJKTKIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-3-13-6-12-10-19-5-4-11-7-17(21-2)16(20)8-14(11)15(19)9-18(12)22-13/h6-8,15,20H,3-5,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol has a molecular weight of 315.44 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-ethyl-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is sourced from PubChem (CID 72699812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).