4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile

C19H17N5OS — CID 19573372

IUPAC4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile
SMILESCCc1c(C)sc2ncn3nc(C(C)Oc4ccc(C#N)cc4)nc3c12
InChIInChI=1S/C19H17N5OS/c1-4-15-12(3)26-19-16(15)18-22-17(23-24(18)10-21-19)11(2)25-14-7-5-13(9-20)6-8-14/h5-8,10-11H,4H2,1-3H3
InChIKeyCQYOGDWVJIJQGF-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.22
Rot. Bonds4

About 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile

4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile (PubChem CID 19573372) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile
PubChem CID19573372
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile
SMILESCCc1c(C)sc2ncn3nc(C(C)Oc4ccc(C#N)cc4)nc3c12
InChIInChI=1S/C19H17N5OS/c1-4-15-12(3)26-19-16(15)18-22-17(23-24(18)10-21-19)11(2)25-14-7-5-13(9-20)6-8-14/h5-8,10-11H,4H2,1-3H3
InChIKeyCQYOGDWVJIJQGF-UHFFFAOYSA-N
XLogP4.22
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile with MolForge

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Related Compounds

4-[(1R)-1-(10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-4-yl)ethoxy]benzonitrile
CID 51390818
4-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392270
4-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17023735
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 1149370
ethane;4-hexan-3-yloxybenzonitrile
CID 143097609
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7843168
4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile
CID 91181751
methyl 12-methyl-4-[1-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19334892
ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
CID 122695790
N-(4-cyanophenyl)-2-[5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2505678

Frequently Asked Questions

What is the IUPAC name of 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile (CID 19573372) is 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile is CCc1c(C)sc2ncn3nc(C(C)Oc4ccc(C#N)cc4)nc3c12.
What is the InChIKey of 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile?
The InChIKey is CQYOGDWVJIJQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-4-15-12(3)26-19-16(15)18-22-17(23-24(18)10-21-19)11(2)25-14-7-5-13(9-20)6-8-14/h5-8,10-11H,4H2,1-3H3.
What are the key properties of 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile?
4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile has a molecular weight of 363.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 19573372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).