4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one

C17H12O2S — CID 171849185

IUPAC4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
SMILESCCc1ccc2cc3c(O)ccc4c3c(c2c1)SC4=O
InChIInChI=1S/C17H12O2S/c1-2-9-3-4-10-8-13-14(18)6-5-11-15(13)16(12(10)7-9)20-17(11)19/h3-8,18H,2H2,1H3
InChIKeyFXFOVTZGEFRYJC-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.51
Rot. Bonds1

About 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one

4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one (PubChem CID 171849185) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one.

Molecular Properties

Compound Name4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
PubChem CID171849185
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
SMILESCCc1ccc2cc3c(O)ccc4c3c(c2c1)SC4=O
InChIInChI=1S/C17H12O2S/c1-2-9-3-4-10-8-13-14(18)6-5-11-15(13)16(12(10)7-9)20-17(11)19/h3-8,18H,2H2,1H3
InChIKeyFXFOVTZGEFRYJC-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one 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 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The IUPAC name of 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one (CID 171849185) is 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one.
What is the SMILES notation for 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The canonical SMILES for 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one is CCc1ccc2cc3c(O)ccc4c3c(c2c1)SC4=O.
What is the InChIKey of 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The InChIKey is FXFOVTZGEFRYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c1-2-9-3-4-10-8-13-14(18)6-5-11-15(13)16(12(10)7-9)20-17(11)19/h3-8,18H,2H2,1H3.
What are the key properties of 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one has a molecular weight of 280.35 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one is sourced from PubChem (CID 171849185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).