N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide

C25H23N3O2S — CID 3142690

About N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide

N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 3142690) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
• PubChem CID: 3142690
• Molecular Formula: C25H23N3O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
• SMILES: N#Cc1c(NC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C25H23N3O2S/c26-16-20-19-13-7-8-14-22(19)31-25(20)28-23(29)15-21(17-9-3-1-4-10-17)27-24(30)18-11-5-2-6-12-18/h1-6,9-12,21H,7-8,13-15H2,(H,27,30)(H,28,29)
• InChIKey: CKIGXKFLTYFZIJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide?

The IUPAC name of N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide (CID 3142690) is N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide.

What is the SMILES notation for N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide?

The canonical SMILES for N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide is N#Cc1c(NC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2.

What is the InChIKey of N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide?

The InChIKey is CKIGXKFLTYFZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c26-16-20-19-13-7-8-14-22(19)31-25(20)28-23(29)15-21(17-9-3-1-4-10-17)27-24(30)18-11-5-2-6-12-18/h1-6,9-12,21H,7-8,13-15H2,(H,27,30)(H,28,29).

What are the key properties of N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide?

N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 429.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 3142690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).