5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione

C37H26N2O2S2 — CID 138500776

About 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione

5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione (PubChem CID 138500776) has the molecular formula C37H26N2O2S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

• Compound Name: 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione
• PubChem CID: 138500776
• Molecular Formula: C37H26N2O2S2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.14
• IUPAC Name: 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione
• SMILES: Cc1ccc(N(c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5cscc5C4=O)sc2-3)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C37H26N2O2S2/c1-21-8-11-24(12-9-21)39(25-13-10-22-6-4-5-7-23(22)14-25)26-15-31-33(38-18-26)36-32(37(31,2)3)17-27(43-36)16-28-34(40)29-19-42-20-30(29)35(28)41/h4-20H,1-3H3
• InChIKey: WDJMXUHSCOQXLD-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 50.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione?

The IUPAC name of 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione (CID 138500776) is 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione.

What is the SMILES notation for 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione?

The canonical SMILES for 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione is Cc1ccc(N(c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5cscc5C4=O)sc2-3)c2ccc3ccccc3c2)cc1.

What is the InChIKey of 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione?

The InChIKey is WDJMXUHSCOQXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2O2S2/c1-21-8-11-24(12-9-21)39(25-13-10-22-6-4-5-7-23(22)14-25)26-15-31-33(38-18-26)36-32(37(31,2)3)17-27(43-36)16-28-34(40)29-19-42-20-30(29)35(28)41/h4-20H,1-3H3.

What are the key properties of 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione?

5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione has a molecular weight of 594.76 g/mol, XLogP of 9.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 138500776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).