[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate

C25H24N4O4S — CID 58152338

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate (PubChem CID 58152338) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate
• PubChem CID: 58152338
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate
• SMILES: Cc1cc(CCC(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)no1
• InChI: InChI=1S/C25H24N4O4S/c1-16-11-19(29-33-16)6-9-24(31)32-15-18-4-7-20-21(13-26)25(34-22(20)12-18)28-23(30)8-5-17-3-2-10-27-14-17/h2-3,5,8,10-11,14,18H,4,6-7,9,12,15H2,1H3,(H,28,30)/b8-5+
• InChIKey: XIZFFSHAOYECTI-VMPITWQZSA-N
• XLogP: 4.24
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate?

The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate (CID 58152338) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate?

The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate is Cc1cc(CCC(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)no1.

What is the InChIKey of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate?

The InChIKey is XIZFFSHAOYECTI-VMPITWQZSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-16-11-19(29-33-16)6-9-24(31)32-15-18-4-7-20-21(13-26)25(34-22(20)12-18)28-23(30)8-5-17-3-2-10-27-14-17/h2-3,5,8,10-11,14,18H,4,6-7,9,12,15H2,1H3,(H,28,30)/b8-5+.

What are the key properties of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate?

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate has a molecular weight of 476.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate is sourced from PubChem (CID 58152338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).