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

C18H14O2S — CID 171849204

IUPAC4-ethyl-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
SMILESCCc1ccc2cc3c(OC)ccc4c3c(c2c1)SC4=O
InChIInChI=1S/C18H14O2S/c1-3-10-4-5-11-9-14-15(20-2)7-6-12-16(14)17(13(11)8-10)21-18(12)19/h4-9H,3H2,1-2H3
InChIKeyOQLZSLXOKCBSCW-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.81
Rot. Bonds2

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

4-ethyl-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one (PubChem CID 171849204) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-ethyl-10-methoxy-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-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
PubChem CID171849204
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name4-ethyl-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
SMILESCCc1ccc2cc3c(OC)ccc4c3c(c2c1)SC4=O
InChIInChI=1S/C18H14O2S/c1-3-10-4-5-11-9-14-15(20-2)7-6-12-16(14)17(13(11)8-10)21-18(12)19/h4-9H,3H2,1-2H3
InChIKeyOQLZSLXOKCBSCW-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-10-methoxy-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-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one (CID 171849204) is 4-ethyl-10-methoxy-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-methoxy-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-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one is CCc1ccc2cc3c(OC)ccc4c3c(c2c1)SC4=O.
What is the InChIKey of 4-ethyl-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
The InChIKey is OQLZSLXOKCBSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c1-3-10-4-5-11-9-14-15(20-2)7-6-12-16(14)17(13(11)8-10)21-18(12)19/h4-9H,3H2,1-2H3.
What are the key properties of 4-ethyl-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one?
4-ethyl-10-methoxy-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 294.38 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-10-methoxy-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 171849204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).