8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione

C22H27N5O2S — CID 122180794

IUPAC8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
SMILESCCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C22H27N5O2S/c1-3-26-21-18(17-5-4-10-27(17)22(26)30)20(25-11-13-29-14-12-25)23-19(24-21)15-6-8-16(28-2)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3
InChIKeyMLUMXMVEGLESPK-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.25
Rot. Bonds4

About 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione

8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione (PubChem CID 122180794) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione.

Molecular Properties

Compound Name8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
PubChem CID122180794
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
SMILESCCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C22H27N5O2S/c1-3-26-21-18(17-5-4-10-27(17)22(26)30)20(25-11-13-29-14-12-25)23-19(24-21)15-6-8-16(28-2)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3
InChIKeyMLUMXMVEGLESPK-UHFFFAOYSA-N
XLogP3.25
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione?
The IUPAC name of 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione (CID 122180794) is 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione.
What is the SMILES notation for 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione?
The canonical SMILES for 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione is CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21.
What is the InChIKey of 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione?
The InChIKey is MLUMXMVEGLESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-3-26-21-18(17-5-4-10-27(17)22(26)30)20(25-11-13-29-14-12-25)23-19(24-21)15-6-8-16(28-2)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3.
What are the key properties of 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione?
8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione has a molecular weight of 425.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione is sourced from PubChem (CID 122180794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).