14-[(4-chloro-3-nitrophenyl)methylidene]-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

C25H16ClN3O3S2 — CID 23916739

About 14-[(4-chloro-3-nitrophenyl)methylidene]-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

14-[(4-chloro-3-nitrophenyl)methylidene]-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 23916739) has the molecular formula C25H16ClN3O3S2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 14-[(4-chloro-3-nitrophenyl)methylidene]-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: 14-[(4-chloro-3-nitrophenyl)methylidene]-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: 23916739
• Molecular Formula: C25H16ClN3O3S2
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.03
• IUPAC Name: 14-[(4-chloro-3-nitrophenyl)methylidene]-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=c1c(=Cc2ccc(Cl)c([N+](=O)[O-])c2)sc2n1C(c1cccs1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C25H16ClN3O3S2/c26-18-10-7-14(12-19(18)29(31)32)13-21-24(30)28-23(20-6-3-11-33-20)17-9-8-15-4-1-2-5-16(15)22(17)27-25(28)34-21/h1-7,10-13,23H,8-9H2
• InChIKey: QULUMHURVFMJGG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 77.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[(4-chloro-3-nitrophenyl)methylidene]-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 14-[(4-chloro-3-nitrophenyl)methylidene]-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 23916739) is 14-[(4-chloro-3-nitrophenyl)methylidene]-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 14-[(4-chloro-3-nitrophenyl)methylidene]-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 14-[(4-chloro-3-nitrophenyl)methylidene]-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=c1c(=Cc2ccc(Cl)c([N+](=O)[O-])c2)sc2n1C(c1cccs1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of 14-[(4-chloro-3-nitrophenyl)methylidene]-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 QULUMHURVFMJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O3S2/c26-18-10-7-14(12-19(18)29(31)32)13-21-24(30)28-23(20-6-3-11-33-20)17-9-8-15-4-1-2-5-16(15)22(17)27-25(28)34-21/h1-7,10-13,23H,8-9H2.

What are the key properties of 14-[(4-chloro-3-nitrophenyl)methylidene]-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?

14-[(4-chloro-3-nitrophenyl)methylidene]-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 506.01 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(4-chloro-3-nitrophenyl)methylidene]-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 23916739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).