(11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C33H22N2OS2 — CID 98155780

About (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 98155780) has the molecular formula C33H22N2OS2 and a molecular weight of 526.69 g/mol. Its IUPAC name is (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 98155780
• Molecular Formula: C33H22N2OS2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.12
• IUPAC Name: (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C\c2c3ccccc3cc3ccccc23)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C33H22N2OS2/c36-32-29(19-27-23-11-4-2-9-21(23)18-22-10-3-5-12-24(22)27)38-33-34-30-25-13-6-1-8-20(25)15-16-26(30)31(35(32)33)28-14-7-17-37-28/h1-14,17-19,31H,15-16H2/b29-19+/t31-/m0/s1
• InChIKey: NONKTBHTOJXYGB-OGMUYLFESA-N
• XLogP: 6.69
• TPSA: 34.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 98155780) is (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C\c2c3ccccc3cc3ccccc23)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is NONKTBHTOJXYGB-OGMUYLFESA-N. The full InChI is InChI=1S/C33H22N2OS2/c36-32-29(19-27-23-11-4-2-9-21(23)18-22-10-3-5-12-24(22)27)38-33-34-30-25-13-6-1-8-20(25)15-16-26(30)31(35(32)33)28-14-7-17-37-28/h1-14,17-19,31H,15-16H2/b29-19+/t31-/m0/s1.

What are the key properties of (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 526.69 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 98155780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).