2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione

C28H18N2O2S — CID 159722607

About 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione

2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione (PubChem CID 159722607) has the molecular formula C28H18N2O2S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione
• PubChem CID: 159722607
• Molecular Formula: C28H18N2O2S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.11
• IUPAC Name: 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione
• SMILES: O=C1C(=CC2=CC=C(N3Cc4sc5cc6ccccc6nc5c4C3)C2)C(=O)c2ccccc21
• InChI: InChI=1S/C28H18N2O2S/c31-27-19-6-2-3-7-20(19)28(32)21(27)12-16-9-10-18(11-16)30-14-22-25(15-30)33-24-13-17-5-1-4-8-23(17)29-26(22)24/h1-10,12-13H,11,14-15H2
• InChIKey: IABAZUANGULEAW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione (CID 159722607) is 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione is O=C1C(=CC2=CC=C(N3Cc4sc5cc6ccccc6nc5c4C3)C2)C(=O)c2ccccc21.

What is the InChIKey of 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione?

The InChIKey is IABAZUANGULEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O2S/c31-27-19-6-2-3-7-20(19)28(32)21(27)12-16-9-10-18(11-16)30-14-22-25(15-30)33-24-13-17-5-1-4-8-23(17)29-26(22)24/h1-10,12-13H,11,14-15H2.

What are the key properties of 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione?

2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione has a molecular weight of 446.53 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(16-thia-9,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-13-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 159722607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).