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

C23H15Cl3N4OS2 — CID 3740946

IUPAC7-(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
SMILESO=c1c2c3c(sc2n2c(SCc4ccc(Cl)cc4Cl)nnc2n1-c1cccc(Cl)c1)CCC3
InChIInChI=1S/C23H15Cl3N4OS2/c24-13-3-1-4-15(9-13)29-20(31)19-16-5-2-6-18(16)33-21(19)30-22(29)27-28-23(30)32-11-12-7-8-14(25)10-17(12)26/h1,3-4,7-10H,2,5-6,11H2
InChIKeyDEHWWTMFHACBSP-UHFFFAOYSA-N
MW533.89 g/mol
LogP6.84
Rot. Bonds4

About 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

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 (PubChem CID 3740946) has the molecular formula C23H15Cl3N4OS2 and a molecular weight of 533.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID3740946
Molecular FormulaC23H15Cl3N4OS2
Molecular Weight533.89 g/mol
Exact Mass531.98
IUPAC Name7-(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
SMILESO=c1c2c3c(sc2n2c(SCc4ccc(Cl)cc4Cl)nnc2n1-c1cccc(Cl)c1)CCC3
InChIInChI=1S/C23H15Cl3N4OS2/c24-13-3-1-4-15(9-13)29-20(31)19-16-5-2-6-18(16)33-21(19)30-22(29)27-28-23(30)32-11-12-7-8-14(25)10-17(12)26/h1,3-4,7-10H,2,5-6,11H2
InChIKeyDEHWWTMFHACBSP-UHFFFAOYSA-N
XLogP6.84
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.89
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
3-benzylsulfanyl-7-methyl-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 1367282
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
7-(4-methylphenyl)-3-prop-2-enylsulfanyl-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 6618053
3-amino-7-(4-chlorophenyl)-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 44512694
3-[(2,4-dichlorophenyl)methylsulfanyl]-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 2965144
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c3c(sc2n2c(SCc4ccc(Cl)cc4Cl)nnc2n1-c1cccc(Cl)c1)CCC3.
What is the InChIKey of 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?
The InChIKey is DEHWWTMFHACBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N4OS2/c24-13-3-1-4-15(9-13)29-20(31)19-16-5-2-6-18(16)33-21(19)30-22(29)27-28-23(30)32-11-12-7-8-14(25)10-17(12)26/h1,3-4,7-10H,2,5-6,11H2.
What are the key properties of 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?
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 has a molecular weight of 533.89 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3740946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).