8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

C21H14ClN3OS — CID 2384028

IUPAC8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1ccc(-c2csc3nc4c5ccccc5c(Cl)nn4c(=O)c23)cc1C
InChIInChI=1S/C21H14ClN3OS/c1-11-7-8-13(9-12(11)2)16-10-27-20-17(16)21(26)25-19(23-20)15-6-4-3-5-14(15)18(22)24-25/h3-10H,1-2H3
InChIKeyDTLNRFLKRHZMRF-UHFFFAOYSA-N
MW391.88 g/mol
LogP5.39
Rot. Bonds1

About 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (PubChem CID 2384028) has the molecular formula C21H14ClN3OS and a molecular weight of 391.88 g/mol. Its IUPAC name is 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.

Molecular Properties

Compound Name8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
PubChem CID2384028
Molecular FormulaC21H14ClN3OS
Molecular Weight391.88 g/mol
Exact Mass391.05
IUPAC Name8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1ccc(-c2csc3nc4c5ccccc5c(Cl)nn4c(=O)c23)cc1C
InChIInChI=1S/C21H14ClN3OS/c1-11-7-8-13(9-12(11)2)16-10-27-20-17(16)21(26)25-19(23-20)15-6-4-3-5-14(15)18(22)24-25/h3-10H,1-2H3
InChIKeyDTLNRFLKRHZMRF-UHFFFAOYSA-N
XLogP5.39
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.88
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The IUPAC name of 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (CID 2384028) is 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.
What is the SMILES notation for 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The canonical SMILES for 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is Cc1ccc(-c2csc3nc4c5ccccc5c(Cl)nn4c(=O)c23)cc1C.
What is the InChIKey of 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The InChIKey is DTLNRFLKRHZMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3OS/c1-11-7-8-13(9-12(11)2)16-10-27-20-17(16)21(26)25-19(23-20)15-6-4-3-5-14(15)18(22)24-25/h3-10H,1-2H3.
What are the key properties of 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one has a molecular weight of 391.88 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-13-(3,4-dimethylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is sourced from PubChem (CID 2384028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).