13-(4-chlorophenyl)-8-phenylsulfanyl-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

C25H14ClN3OS2 — CID 2132485

IUPAC13-(4-chlorophenyl)-8-phenylsulfanyl-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
SMILESO=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(Sc3ccccc3)nn12
InChIInChI=1S/C25H14ClN3OS2/c26-16-12-10-15(11-13-16)20-14-31-24-21(20)25(30)29-22(27-24)18-8-4-5-9-19(18)23(28-29)32-17-6-2-1-3-7-17/h1-14H
InChIKeyOOUXHMXNVLVREJ-UHFFFAOYSA-N
MW471.99 g/mol
LogP6.93
Rot. Bonds3

About 13-(4-chlorophenyl)-8-phenylsulfanyl-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

13-(4-chlorophenyl)-8-phenylsulfanyl-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 2132485) has the molecular formula C25H14ClN3OS2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-8-phenylsulfanyl-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 Name13-(4-chlorophenyl)-8-phenylsulfanyl-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 CID2132485
Molecular FormulaC25H14ClN3OS2
Molecular Weight471.99 g/mol
Exact Mass471.03
IUPAC Name13-(4-chlorophenyl)-8-phenylsulfanyl-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
SMILESO=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(Sc3ccccc3)nn12
InChIInChI=1S/C25H14ClN3OS2/c26-16-12-10-15(11-13-16)20-14-31-24-21(20)25(30)29-22(27-24)18-8-4-5-9-19(18)23(28-29)32-17-6-2-1-3-7-17/h1-14H
InChIKeyOOUXHMXNVLVREJ-UHFFFAOYSA-N
XLogP6.93
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-(4-chlorophenyl)-8-phenylsulfanyl-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 13-(4-chlorophenyl)-8-phenylsulfanyl-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 13-(4-chlorophenyl)-8-phenylsulfanyl-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 2132485) is 13-(4-chlorophenyl)-8-phenylsulfanyl-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 13-(4-chlorophenyl)-8-phenylsulfanyl-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 13-(4-chlorophenyl)-8-phenylsulfanyl-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 O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(Sc3ccccc3)nn12.
What is the InChIKey of 13-(4-chlorophenyl)-8-phenylsulfanyl-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 OOUXHMXNVLVREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClN3OS2/c26-16-12-10-15(11-13-16)20-14-31-24-21(20)25(30)29-22(27-24)18-8-4-5-9-19(18)23(28-29)32-17-6-2-1-3-7-17/h1-14H.
What are the key properties of 13-(4-chlorophenyl)-8-phenylsulfanyl-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?
13-(4-chlorophenyl)-8-phenylsulfanyl-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 471.99 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-8-phenylsulfanyl-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 2132485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).