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

C19H19ClN5OS+ — CID 2015143

IUPAC7-(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
SMILESCCc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)C[NH+](C)CC4
InChIInChI=1S/C19H18ClN5OS/c1-3-15-21-22-19-24(12-6-4-5-11(20)9-12)17(26)16-13-7-8-23(2)10-14(13)27-18(16)25(15)19/h4-6,9H,3,7-8,10H2,1-2H3/p+1
InChIKeySLGMXSAJMJFVGQ-UHFFFAOYSA-O
MW400.92 g/mol
LogP1.88
Rot. Bonds2

About 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

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 (PubChem CID 2015143) has the molecular formula C19H19ClN5OS+ and a molecular weight of 400.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID2015143
Molecular FormulaC19H19ClN5OS+
Molecular Weight400.92 g/mol
Exact Mass400.10
IUPAC Name7-(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
SMILESCCc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)C[NH+](C)CC4
InChIInChI=1S/C19H18ClN5OS/c1-3-15-21-22-19-24(12-6-4-5-11(20)9-12)17(26)16-13-7-8-23(2)10-14(13)27-18(16)25(15)19/h4-6,9H,3,7-8,10H2,1-2H3/p+1
InChIKeySLGMXSAJMJFVGQ-UHFFFAOYSA-O
XLogP1.88
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2015289
5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2025793
3-benzylsulfanyl-7-(3-chlorophenyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2012673
7-(3-chlorophenyl)-3-[(2,4-dichlorophenyl)methylsulfanyl]-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 3740946
7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
CID 2029754
3-ethylsulfanyl-7-(3-methylphenyl)-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 1420323
7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3965730
7-(3-methylphenyl)-3-methylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 1387645
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
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
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893
5-[(3,4-dichlorophenyl)methylsulfanyl]-11-methyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2269842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)C[NH+](C)CC4.
What is the InChIKey of 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?
The InChIKey is SLGMXSAJMJFVGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClN5OS/c1-3-15-21-22-19-24(12-6-4-5-11(20)9-12)17(26)16-13-7-8-23(2)10-14(13)27-18(16)25(15)19/h4-6,9H,3,7-8,10H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 400.92 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2015143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).