13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

C17H11Cl2N3OS2 — CID 16724509

IUPAC13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sc(-c4cc(Cl)cc(Cl)c4)nn12)CCCC3
InChIInChI=1S/C17H11Cl2N3OS2/c18-9-5-8(6-10(19)7-9)14-21-22-16(23)13-11-3-1-2-4-12(11)24-15(13)20-17(22)25-14/h5-7H,1-4H2
InChIKeyZAIXYAHSYSYWSJ-UHFFFAOYSA-N
MW408.34 g/mol
LogP5.22
Rot. Bonds1

About 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (PubChem CID 16724509) has the molecular formula C17H11Cl2N3OS2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.

Molecular Properties

Compound Name13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
PubChem CID16724509
Molecular FormulaC17H11Cl2N3OS2
Molecular Weight408.34 g/mol
Exact Mass406.97
IUPAC Name13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sc(-c4cc(Cl)cc(Cl)c4)nn12)CCCC3
InChIInChI=1S/C17H11Cl2N3OS2/c18-9-5-8(6-10(19)7-9)14-21-22-16(23)13-11-3-1-2-4-12(11)24-15(13)20-17(22)25-14/h5-7H,1-4H2
InChIKeyZAIXYAHSYSYWSJ-UHFFFAOYSA-N
XLogP5.22
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one with MolForge

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Related Compounds

13-propyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
CID 16724397
3-amino-2-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5336497
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 40781429
4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 829610
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3731831
N-(4-chloro-2-methylphenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528724
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719105
3-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6894800
N-(3-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 25478508
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008
2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2383500

Frequently Asked Questions

What is the IUPAC name of 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The IUPAC name of 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (CID 16724509) is 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.
What is the SMILES notation for 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The canonical SMILES for 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is O=c1c2c3c(sc2nc2sc(-c4cc(Cl)cc(Cl)c4)nn12)CCCC3.
What is the InChIKey of 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The InChIKey is ZAIXYAHSYSYWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3OS2/c18-9-5-8(6-10(19)7-9)14-21-22-16(23)13-11-3-1-2-4-12(11)24-15(13)20-17(22)25-14/h5-7H,1-4H2.
What are the key properties of 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one has a molecular weight of 408.34 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3,5-dichlorophenyl)-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is sourced from PubChem (CID 16724509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).