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

C19H15N5OS — CID 51390818

IUPAC4-[(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
SMILESC[C@@H](Oc1ccc(C#N)cc1)c1nc2c3c4c(sc3ncn2n1)CCC4
InChIInChI=1S/C19H15N5OS/c1-11(25-13-7-5-12(9-20)6-8-13)17-22-18-16-14-3-2-4-15(14)26-19(16)21-10-24(18)23-17/h5-8,10-11H,2-4H2,1H3/t11-/m1/s1
InChIKeyIRULMTUXKGHGGU-LLVKDONJSA-N
MW361.43 g/mol
LogP3.84
Rot. Bonds3

About 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

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 (PubChem CID 51390818) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID51390818
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name4-[(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
SMILESC[C@@H](Oc1ccc(C#N)cc1)c1nc2c3c4c(sc3ncn2n1)CCC4
InChIInChI=1S/C19H15N5OS/c1-11(25-13-7-5-12(9-20)6-8-13)17-22-18-16-14-3-2-4-15(14)26-19(16)21-10-24(18)23-17/h5-8,10-11H,2-4H2,1H3/t11-/m1/s1
InChIKeyIRULMTUXKGHGGU-LLVKDONJSA-N
XLogP3.84
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-(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)acetonitrile
CID 10538938
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
4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
CID 30762324
15-[(4-chlorophenoxy)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 2900113
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
4-[(3,4-dichlorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4773523
4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4864800
15-[(2,6-dimethylphenoxy)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 3721134
4-[(1S,2R)-2-phenylcyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 51390759
4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 5306537
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4774013
12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile
CID 178081754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Oc1ccc(C#N)cc1)c1nc2c3c4c(sc3ncn2n1)CCC4.
What is the InChIKey of 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?
The InChIKey is IRULMTUXKGHGGU-LLVKDONJSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-11(25-13-7-5-12(9-20)6-8-13)17-22-18-16-14-3-2-4-15(14)26-19(16)21-10-24(18)23-17/h5-8,10-11H,2-4H2,1H3/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 361.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51390818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).