1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione

C36H23N5O2S2 — CID 164759790

About 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione

1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione (PubChem CID 164759790) has the molecular formula C36H23N5O2S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione
• PubChem CID: 164759790
• Molecular Formula: C36H23N5O2S2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.13
• IUPAC Name: 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=c4\c(=O)c(=O)c5cc6ccccc6cc45)c4nsnc34)s2)cc1
• InChI: InChI=1S/C36H23N5O2S2/c1-20-7-11-24(12-8-20)41(25-13-9-21(2)10-14-25)30-16-15-29(44-30)28-19-37-36(33-31(28)39-45-40-33)38-32-26-17-22-5-3-4-6-23(22)18-27(26)34(42)35(32)43/h3-19H,1-2H3/b38-32-
• InChIKey: GSXIDJZJWGLMCB-IFZQRFIDSA-N
• XLogP: 8.04
• TPSA: 88.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione?

The IUPAC name of 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione (CID 164759790) is 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione.

What is the SMILES notation for 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione?

The canonical SMILES for 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=c4\c(=O)c(=O)c5cc6ccccc6cc45)c4nsnc34)s2)cc1.

What is the InChIKey of 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione?

The InChIKey is GSXIDJZJWGLMCB-IFZQRFIDSA-N. The full InChI is InChI=1S/C36H23N5O2S2/c1-20-7-11-24(12-8-20)41(25-13-9-21(2)10-14-25)30-16-15-29(44-30)28-19-37-36(33-31(28)39-45-40-33)38-32-26-17-22-5-3-4-6-23(22)18-27(26)34(42)35(32)43/h3-19H,1-2H3/b38-32-.

What are the key properties of 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione?

1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione has a molecular weight of 621.75 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]cyclopenta[b]naphthalene-2,3-dione is sourced from PubChem (CID 164759790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).