6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one

C19H17N3OS — CID 78098210

IUPAC6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one
SMILESCC1c2[nH]c3cc4ccccc4cc3c2CC2C(=O)N(C)C(=S)N21
InChIInChI=1S/C19H17N3OS/c1-10-17-14(9-16-18(23)21(2)19(24)22(10)16)13-7-11-5-3-4-6-12(11)8-15(13)20-17/h3-8,10,16,20H,9H2,1-2H3
InChIKeyUAQYXVNBHYBDNM-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.37
Rot. Bonds

About 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one

6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one (PubChem CID 78098210) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one.

Molecular Properties

Compound Name6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one
PubChem CID78098210
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one
SMILESCC1c2[nH]c3cc4ccccc4cc3c2CC2C(=O)N(C)C(=S)N21
InChIInChI=1S/C19H17N3OS/c1-10-17-14(9-16-18(23)21(2)19(24)22(10)16)13-7-11-5-3-4-6-12(11)8-15(13)20-17/h3-8,10,16,20H,9H2,1-2H3
InChIKeyUAQYXVNBHYBDNM-UHFFFAOYSA-N
XLogP3.37
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one with MolForge

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Related Compounds

(10S,15R)-6-chloro-10,13-dimethyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 71525232
(10S,15R)-10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 905080
(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276
(10S,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962277
(10S,15R)-13-(4-chlorophenyl)-10-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 51391755
10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 73029010
ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 158954132
(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 30105756
4-hydroxy-10-methyl-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 15760202
(2R,8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 908428
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
10-methyl-13-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 25062602

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one?
The IUPAC name of 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one (CID 78098210) is 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one.
What is the SMILES notation for 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one?
The canonical SMILES for 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one is CC1c2[nH]c3cc4ccccc4cc3c2CC2C(=O)N(C)C(=S)N21.
What is the InChIKey of 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one?
The InChIKey is UAQYXVNBHYBDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-10-17-14(9-16-18(23)21(2)19(24)22(10)16)13-7-11-5-3-4-6-12(11)8-15(13)20-17/h3-8,10,16,20H,9H2,1-2H3.
What are the key properties of 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one?
6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one has a molecular weight of 335.43 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one is sourced from PubChem (CID 78098210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).