[4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate

C22H20O3S — CID 15078766

IUPAC[4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate
SMILESCOc1ccc(-c2sc3c(c2OC(C)=O)CCCc2ccccc2-3)cc1
InChIInChI=1S/C22H20O3S/c1-14(23)25-20-19-9-5-7-15-6-3-4-8-18(15)22(19)26-21(20)16-10-12-17(24-2)13-11-16/h3-4,6,8,10-13H,5,7,9H2,1-2H3
InChIKeyOLZACFVCZGLAKW-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.50
Rot. Bonds3

About [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate

[4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate (PubChem CID 15078766) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate
PubChem CID15078766
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Name[4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate
SMILESCOc1ccc(-c2sc3c(c2OC(C)=O)CCCc2ccccc2-3)cc1
InChIInChI=1S/C22H20O3S/c1-14(23)25-20-19-9-5-7-15-6-3-4-8-18(15)22(19)26-21(20)16-10-12-17(24-2)13-11-16/h3-4,6,8,10-13H,5,7,9H2,1-2H3
InChIKeyOLZACFVCZGLAKW-UHFFFAOYSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate?
The IUPAC name of [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate (CID 15078766) is [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate.
What is the SMILES notation for [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate?
The canonical SMILES for [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate is COc1ccc(-c2sc3c(c2OC(C)=O)CCCc2ccccc2-3)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate?
The InChIKey is OLZACFVCZGLAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S/c1-14(23)25-20-19-9-5-7-15-6-3-4-8-18(15)22(19)26-21(20)16-10-12-17(24-2)13-11-16/h3-4,6,8,10-13H,5,7,9H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate?
[4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate has a molecular weight of 364.47 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl] acetate is sourced from PubChem (CID 15078766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).