[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate

C24H28N4O4S — CID 66942912

About [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate

[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate (PubChem CID 66942912) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
• PubChem CID: 66942912
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
• SMILES: CC(CC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCOCC1)C2)c1cccnc1
• InChI: InChI=1S/C24H28N4O4S/c1-16(18-3-2-6-26-14-18)11-22(29)27-23-20(13-25)19-5-4-17(12-21(19)33-23)15-32-24(30)28-7-9-31-10-8-28/h2-3,6,14,16-17H,4-5,7-12,15H2,1H3,(H,27,29)
• InChIKey: PVPFQZZQDHKLPN-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate?

The IUPAC name of [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate (CID 66942912) is [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate.

What is the SMILES notation for [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate?

The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate is CC(CC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N1CCOCC1)C2)c1cccnc1.

What is the InChIKey of [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate?

The InChIKey is PVPFQZZQDHKLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16(18-3-2-6-26-14-18)11-22(29)27-23-20(13-25)19-5-4-17(12-21(19)33-23)15-32-24(30)28-7-9-31-10-8-28/h2-3,6,14,16-17H,4-5,7-12,15H2,1H3,(H,27,29).

What are the key properties of [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate?

[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 66942912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).