4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile

C21H12N4O3S — CID 139030803

IUPAC4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile
SMILESN#Cc1ccc(C2c3c([nH]c(=S)[nH]c3=O)Nc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C21H12N4O3S/c22-9-10-5-7-11(8-6-10)14-15-17(12-3-1-2-4-13(12)28-20(15)27)23-18-16(14)19(26)25-21(29)24-18/h1-8,14H,(H3,23,24,25,26,29)
InChIKeyZBPIIMHTWNSJIW-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.65
Rot. Bonds1

About 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile

4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile (PubChem CID 139030803) has the molecular formula C21H12N4O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile.

Molecular Properties

Compound Name4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile
PubChem CID139030803
Molecular FormulaC21H12N4O3S
Molecular Weight400.42 g/mol
Exact Mass400.06
IUPAC Name4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile
SMILESN#Cc1ccc(C2c3c([nH]c(=S)[nH]c3=O)Nc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C21H12N4O3S/c22-9-10-5-7-11(8-6-10)14-15-17(12-3-1-2-4-13(12)28-20(15)27)23-18-16(14)19(26)25-21(29)24-18/h1-8,14H,(H3,23,24,25,26,29)
InChIKeyZBPIIMHTWNSJIW-UHFFFAOYSA-N
XLogP3.65
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile with MolForge

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Related Compounds

11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
CID 139030793
(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137085351
11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137192278
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(13R)-13-(4-heptoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 98221934
2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
CID 101461194
2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 23856591
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229

Frequently Asked Questions

What is the IUPAC name of 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile?
The IUPAC name of 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile (CID 139030803) is 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile.
What is the SMILES notation for 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile?
The canonical SMILES for 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile is N#Cc1ccc(C2c3c([nH]c(=S)[nH]c3=O)Nc3c2c(=O)oc2ccccc32)cc1.
What is the InChIKey of 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile?
The InChIKey is ZBPIIMHTWNSJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O3S/c22-9-10-5-7-11(8-6-10)14-15-17(12-3-1-2-4-13(12)28-20(15)27)23-18-16(14)19(26)25-21(29)24-18/h1-8,14H,(H3,23,24,25,26,29).
What are the key properties of 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile?
4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.65, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile is sourced from PubChem (CID 139030803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).