4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile

C33H20N2O2S — CID 138637061

About 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile

4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile (PubChem CID 138637061) has the molecular formula C33H20N2O2S and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
• PubChem CID: 138637061
• Molecular Formula: C33H20N2O2S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.12
• IUPAC Name: 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
• SMILES: N#Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc2)cc1
• InChI: InChI=1S/C33H20N2O2S/c34-21-22-10-14-25(15-11-22)35(24-6-2-1-3-7-24)26-16-12-23(13-17-26)31-19-18-27(38-31)20-30-32(36)28-8-4-5-9-29(28)33(30)37/h1-20H
• InChIKey: CYJWPRGBGTUTFZ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 61.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	8.22
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 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile?

The IUPAC name of 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile (CID 138637061) is 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc2)cc1.

What is the InChIKey of 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile?

The InChIKey is CYJWPRGBGTUTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2O2S/c34-21-22-10-14-25(15-11-22)35(24-6-2-1-3-7-24)26-16-12-23(13-17-26)31-19-18-27(38-31)20-30-32(36)28-8-4-5-9-29(28)33(30)37/h1-20H.

What are the key properties of 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile?

4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile has a molecular weight of 508.60 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile is sourced from PubChem (CID 138637061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).