(E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol

C20H22N2O2S — CID 6474780

IUPAC(E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol
SMILESCOc1ccc(/C=C/C(O)c2cnc3sc4c(n23)CCCCC4)cc1
InChIInChI=1S/C20H22N2O2S/c1-24-15-10-7-14(8-11-15)9-12-18(23)17-13-21-20-22(17)16-5-3-2-4-6-19(16)25-20/h7-13,18,23H,2-6H2,1H3/b12-9+
InChIKeyUFFRYFZKCVZLQK-FMIVXFBMSA-N
MW354.48 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol

(E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol (PubChem CID 6474780) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol
PubChem CID6474780
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol
SMILESCOc1ccc(/C=C/C(O)c2cnc3sc4c(n23)CCCCC4)cc1
InChIInChI=1S/C20H22N2O2S/c1-24-15-10-7-14(8-11-15)9-12-18(23)17-13-21-20-22(17)16-5-3-2-4-6-19(16)25-20/h7-13,18,23H,2-6H2,1H3/b12-9+
InChIKeyUFFRYFZKCVZLQK-FMIVXFBMSA-N
XLogP4.42
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol (CID 6474780) is (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol is COc1ccc(/C=C/C(O)c2cnc3sc4c(n23)CCCCC4)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol?
The InChIKey is UFFRYFZKCVZLQK-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-24-15-10-7-14(8-11-15)9-12-18(23)17-13-21-20-22(17)16-5-3-2-4-6-19(16)25-20/h7-13,18,23H,2-6H2,1H3/b12-9+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol?
(E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol has a molecular weight of 354.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)prop-2-en-1-ol is sourced from PubChem (CID 6474780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).