4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide

C22H26N2O3S — CID 2220407

About 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide

4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide (PubChem CID 2220407) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide
• PubChem CID: 2220407
• Molecular Formula: C22H26N2O3S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.17
• IUPAC Name: 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C(C)C)OC3)cc1
• InChI: InChI=1S/C22H26N2O3S/c1-4-5-10-26-16-8-6-15(7-9-16)21(25)24-22-18(12-23)17-11-19(14(2)3)27-13-20(17)28-22/h6-9,14,19H,4-5,10-11,13H2,1-3H3,(H,24,25)/t19-/m0/s1
• InChIKey: JREQJWHMPMKBQE-IBGZPJMESA-N
• XLogP: 5.15
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide?

The IUPAC name of 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide (CID 2220407) is 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide.

What is the SMILES notation for 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide?

The canonical SMILES for 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide is CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C(C)C)OC3)cc1.

What is the InChIKey of 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide?

The InChIKey is JREQJWHMPMKBQE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-5-10-26-16-8-6-15(7-9-16)21(25)24-22-18(12-23)17-11-19(14(2)3)27-13-20(17)28-22/h6-9,14,19H,4-5,10-11,13H2,1-3H3,(H,24,25)/t19-/m0/s1.

What are the key properties of 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide?

4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide has a molecular weight of 398.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(5S)-3-cyano-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]benzamide is sourced from PubChem (CID 2220407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).