2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol

C18H21NO3S — CID 72699382

IUPAC2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol
SMILESCOc1c(OCCO)ccc2c1CN1CCc3sccc3[C@@H]1C2
InChIInChI=1S/C18H21NO3S/c1-21-18-14-11-19-6-4-17-13(5-9-23-17)15(19)10-12(14)2-3-16(18)22-8-7-20/h2-3,5,9,15,20H,4,6-8,10-11H2,1H3/t15-/m0/s1
InChIKeyIBFWWJCMBCPPRX-HNNXBMFYSA-N
MW331.44 g/mol
LogP2.78
Rot. Bonds4

About 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol

2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol (PubChem CID 72699382) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol
PubChem CID72699382
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol
SMILESCOc1c(OCCO)ccc2c1CN1CCc3sccc3[C@@H]1C2
InChIInChI=1S/C18H21NO3S/c1-21-18-14-11-19-6-4-17-13(5-9-23-17)15(19)10-12(14)2-3-16(18)22-8-7-20/h2-3,5,9,15,20H,4,6-8,10-11H2,1H3/t15-/m0/s1
InChIKeyIBFWWJCMBCPPRX-HNNXBMFYSA-N
XLogP2.78
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol 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 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol?
The IUPAC name of 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol (CID 72699382) is 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol?
The canonical SMILES for 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol is COc1c(OCCO)ccc2c1CN1CCc3sccc3[C@@H]1C2.
What is the InChIKey of 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol?
The InChIKey is IBFWWJCMBCPPRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-21-18-14-11-19-6-4-17-13(5-9-23-17)15(19)10-12(14)2-3-16(18)22-8-7-20/h2-3,5,9,15,20H,4,6-8,10-11H2,1H3/t15-/m0/s1.
What are the key properties of 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol?
2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol has a molecular weight of 331.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol is sourced from PubChem (CID 72699382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).