4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C21H17N5O2S — CID 42582676

IUPAC4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4nccs4)ccc32)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H17N5O2S/c1-3-16-18(13-4-6-14(28-2)7-5-13)19-23-12-15-17(26(19)24-16)8-10-25(20(15)27)21-22-9-11-29-21/h4-12H,3H2,1-2H3
InChIKeyTZVXETCAENPOIZ-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.73
Rot. Bonds4

About 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 42582676) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID42582676
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4nccs4)ccc32)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H17N5O2S/c1-3-16-18(13-4-6-14(28-2)7-5-13)19-23-12-15-17(26(19)24-16)8-10-25(20(15)27)21-22-9-11-29-21/h4-12H,3H2,1-2H3
InChIKeyTZVXETCAENPOIZ-UHFFFAOYSA-N
XLogP3.73
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 42582676) is 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(ncc3c(=O)n(-c4nccs4)ccc32)c1-c1ccc(OC)cc1.
What is the InChIKey of 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is TZVXETCAENPOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-3-16-18(13-4-6-14(28-2)7-5-13)19-23-12-15-17(26(19)24-16)8-10-25(20(15)27)21-22-9-11-29-21/h4-12H,3H2,1-2H3.
What are the key properties of 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 403.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 42582676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).