14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile

C20H9N5O3S — CID 25112791

IUPAC14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)nc2sc3nc4ccccc4nc3n2c1=O
InChIInChI=1S/C20H9N5O3S/c21-8-11-16(10-5-6-14-15(7-10)28-9-27-14)24-20-25(19(11)26)17-18(29-20)23-13-4-2-1-3-12(13)22-17/h1-7H,9H2
InChIKeyFXMZSBVZCXZDOE-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.12
Rot. Bonds1

About 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile

14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile (PubChem CID 25112791) has the molecular formula C20H9N5O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile.

Molecular Properties

Compound Name14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile
PubChem CID25112791
Molecular FormulaC20H9N5O3S
Molecular Weight399.39 g/mol
Exact Mass399.04
IUPAC Name14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)nc2sc3nc4ccccc4nc3n2c1=O
InChIInChI=1S/C20H9N5O3S/c21-8-11-16(10-5-6-14-15(7-10)28-9-27-14)24-20-25(19(11)26)17-18(29-20)23-13-4-2-1-3-12(13)22-17/h1-7H,9H2
InChIKeyFXMZSBVZCXZDOE-UHFFFAOYSA-N
XLogP3.12
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide
CID 13381290
6-(1,3-benzodioxol-5-yl)-2-ethyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198909
2-(1,3-benzodioxol-5-yl)quinoxaline
CID 39776102
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305
7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 20786963
1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7996410
4-(1,3-benzodioxol-5-yl)pyrrolo[1,2-a]quinoxaline
CID 155806764
3-(1,3-benzodioxol-5-yl)-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 121384909
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6219630
6-(1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazo[2,1-b][1,3]thiazol-5-amine
CID 82068822
6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 13381269

Frequently Asked Questions

What is the IUPAC name of 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile?
The IUPAC name of 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile (CID 25112791) is 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile.
What is the SMILES notation for 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile?
The canonical SMILES for 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)nc2sc3nc4ccccc4nc3n2c1=O.
What is the InChIKey of 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile?
The InChIKey is FXMZSBVZCXZDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9N5O3S/c21-8-11-16(10-5-6-14-15(7-10)28-9-27-14)24-20-25(19(11)26)17-18(29-20)23-13-4-2-1-3-12(13)22-17/h1-7H,9H2.
What are the key properties of 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile?
14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile has a molecular weight of 399.39 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile is sourced from PubChem (CID 25112791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).