4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile

C20H17N5O2S — CID 135560707

IUPAC4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCCC5)cc1
InChIInChI=1S/C20H17N5O2S/c21-10-12-6-8-13(9-7-12)27-11-16-22-18-17-14-4-2-1-3-5-15(14)28-19(17)23-20(26)25(18)24-16/h6-9H,1-5,11H2,(H,23,26)
InChIKeyQJQBZSWJNABQBT-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.35
Rot. Bonds3

About 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile

4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile (PubChem CID 135560707) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile
PubChem CID135560707
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCCC5)cc1
InChIInChI=1S/C20H17N5O2S/c21-10-12-6-8-13(9-7-12)27-11-16-22-18-17-14-4-2-1-3-5-15(14)28-19(17)23-20(26)25(18)24-16/h6-9H,1-5,11H2,(H,23,26)
InChIKeyQJQBZSWJNABQBT-UHFFFAOYSA-N
XLogP3.35
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile with MolForge

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Related Compounds

4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 135488734
4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 135475082
4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 135653069
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
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
10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 155808654
2-[4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetonitrile
CID 5112759
4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
CID 8858504
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
2-[4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268602
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

Frequently Asked Questions

What is the IUPAC name of 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile?
The IUPAC name of 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile (CID 135560707) is 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile is N#Cc1ccc(OCc2nc3c4c5c(sc4[nH]c(=O)n3n2)CCCCC5)cc1.
What is the InChIKey of 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile?
The InChIKey is QJQBZSWJNABQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c21-10-12-6-8-13(9-7-12)27-11-16-22-18-17-14-4-2-1-3-5-15(14)28-19(17)23-20(26)25(18)24-16/h6-9H,1-5,11H2,(H,23,26).
What are the key properties of 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile?
4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile has a molecular weight of 391.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile is sourced from PubChem (CID 135560707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).