15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one

C15H11N3OS — CID 10755271

IUPAC15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one
SMILESO=c1[nH]c(=S)[nH]c2nc3c(cc12)CCc1ccccc1-3
InChIInChI=1S/C15H11N3OS/c19-14-11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-13(11)17-15(20)18-14/h1-4,7H,5-6H2,(H2,16,17,18,19,20)
InChIKeyUADLCHUZMMQROK-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.75
Rot. Bonds

About 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one

15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one (PubChem CID 10755271) has the molecular formula C15H11N3OS and a molecular weight of 281.34 g/mol. Its IUPAC name is 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one.

Molecular Properties

Compound Name15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one
PubChem CID10755271
Molecular FormulaC15H11N3OS
Molecular Weight281.34 g/mol
Exact Mass281.06
IUPAC Name15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one
SMILESO=c1[nH]c(=S)[nH]c2nc3c(cc12)CCc1ccccc1-3
InChIInChI=1S/C15H11N3OS/c19-14-11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-13(11)17-15(20)18-14/h1-4,7H,5-6H2,(H2,16,17,18,19,20)
InChIKeyUADLCHUZMMQROK-UHFFFAOYSA-N
XLogP2.75
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

15-amino-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
CID 135513803
2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene
CID 162691751
5,6-dihydronaphtho[1,2-b]quinoline-8,11-dione
CID 10422753
22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one
CID 102409116
14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-13,15-diamine;hydrochloride
CID 134093989
5,6-dihydrobenzo[c]acridine
CID 1482217
14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
CID 10614846
11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one
CID 12681686
2-cyclopropyl-5,6-dihydrobenzo[h]quinoline-3-carboxylic acid
CID 116533648
11-fluoro-5,6-dihydrobenzo[c]acridine
CID 5260555
7-(furan-2-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 171983985
4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 50877113

Frequently Asked Questions

What is the IUPAC name of 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one?
The IUPAC name of 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one (CID 10755271) is 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one.
What is the SMILES notation for 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one?
The canonical SMILES for 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one is O=c1[nH]c(=S)[nH]c2nc3c(cc12)CCc1ccccc1-3.
What is the InChIKey of 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one?
The InChIKey is UADLCHUZMMQROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS/c19-14-11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-13(11)17-15(20)18-14/h1-4,7H,5-6H2,(H2,16,17,18,19,20).
What are the key properties of 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one?
15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one has a molecular weight of 281.34 g/mol, XLogP of 2.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one is sourced from PubChem (CID 10755271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).