13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C22H19N6OS+ — CID 7380812

IUPAC13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESO=c1c2c3c(sc2n2nnnc2n1-c1ccccc1)C[NH+](Cc1ccccc1)CC3
InChIInChI=1S/C22H18N6OS/c29-20-19-17-11-12-26(13-15-7-3-1-4-8-15)14-18(17)30-21(19)28-22(23-24-25-28)27(20)16-9-5-2-6-10-16/h1-10H,11-14H2/p+1
InChIKeyZATSMHHJMIEHMD-UHFFFAOYSA-O
MW415.50 g/mol
LogP1.63
Rot. Bonds3

About 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 7380812) has the molecular formula C22H19N6OS+ and a molecular weight of 415.50 g/mol. Its IUPAC name is 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID7380812
Molecular FormulaC22H19N6OS+
Molecular Weight415.50 g/mol
Exact Mass415.13
IUPAC Name13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESO=c1c2c3c(sc2n2nnnc2n1-c1ccccc1)C[NH+](Cc1ccccc1)CC3
InChIInChI=1S/C22H18N6OS/c29-20-19-17-11-12-26(13-15-7-3-1-4-8-15)14-18(17)30-21(19)28-22(23-24-25-28)27(20)16-9-5-2-6-10-16/h1-10H,11-14H2/p+1
InChIKeyZATSMHHJMIEHMD-UHFFFAOYSA-O
XLogP1.63
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 6958517
3-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658598
7-(3-chlorophenyl)-3-ethyl-13-methyl-16-thia-2,4,5,7-tetraza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2015143
13-benzyl-7-methyl-4-phenyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7642571
13-tert-butyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3140722
5-methyl-8-phenyl-17-thia-2,4,6,8-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),4,6,11(16)-tetraene-3,9-dione
CID 171987417
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
1-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 679510
ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2429327
3-ethylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3560530
3-[(3,4-dichlorophenyl)methylsulfanyl]-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3821503
13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7644105

Frequently Asked Questions

What is the IUPAC name of 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 7380812) is 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is O=c1c2c3c(sc2n2nnnc2n1-c1ccccc1)C[NH+](Cc1ccccc1)CC3.
What is the InChIKey of 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is ZATSMHHJMIEHMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N6OS/c29-20-19-17-11-12-26(13-15-7-3-1-4-8-15)14-18(17)30-21(19)28-22(23-24-25-28)27(20)16-9-5-2-6-10-16/h1-10H,11-14H2/p+1.
What are the key properties of 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 415.50 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 7380812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).