2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide

C24H17Cl2N3O2S — CID 70344850

IUPAC2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H17Cl2N3O2S/c25-19-4-1-5-20(26)21(19)22(30)27-17-8-6-15(7-9-17)23(31)29-14-18-3-2-11-28(18)13-16-10-12-32-24(16)29/h1-12H,13-14H2,(H,27,30)
InChIKeyWVGLRVISGLDXFH-UHFFFAOYSA-N
MW482.39 g/mol
LogP6.32
Rot. Bonds3

About 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide

2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide (PubChem CID 70344850) has the molecular formula C24H17Cl2N3O2S and a molecular weight of 482.39 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
PubChem CID70344850
Molecular FormulaC24H17Cl2N3O2S
Molecular Weight482.39 g/mol
Exact Mass481.04
IUPAC Name2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H17Cl2N3O2S/c25-19-4-1-5-20(26)21(19)22(30)27-17-8-6-15(7-9-17)23(31)29-14-18-3-2-11-28(18)13-16-10-12-32-24(16)29/h1-12H,13-14H2,(H,27,30)
InChIKeyWVGLRVISGLDXFH-UHFFFAOYSA-N
XLogP6.32
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide with MolForge

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Related Compounds

2-(3-chlorophenyl)-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]acetamide
CID 70344460
2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 70343806
3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide
CID 70344377
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 15340667
3-methyl-N-[4-(4H-pyrrolo[1,2-a]quinoxaline-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 56636360
2,3-dichloro-N-[2,3-dichloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344154
2,6-dichloro-N-(4-methylphenyl)benzamide
CID 5152296
2,3-dichloro-N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]benzamide
CID 67625330
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252
2,4-dichloro-N-[2-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 70344026

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide (CID 70344850) is 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccsc32)cc1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide?
The InChIKey is WVGLRVISGLDXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O2S/c25-19-4-1-5-20(26)21(19)22(30)27-17-8-6-15(7-9-17)23(31)29-14-18-3-2-11-28(18)13-16-10-12-32-24(16)29/h1-12H,13-14H2,(H,27,30).
What are the key properties of 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide?
2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide has a molecular weight of 482.39 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide is sourced from PubChem (CID 70344850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).