N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21N5O3S2 — CID 4875472

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4875472) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4875472
• Molecular Formula: C23H21N5O3S2
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.11
• IUPAC Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1C1COc2ccccc2O1
• InChI: InChI=1S/C23H21N5O3S2/c1-2-10-28-21(18-12-30-16-7-3-4-8-17(16)31-18)26-27-23(28)32-13-20(29)25-22-15(11-24)14-6-5-9-19(14)33-22/h2-4,7-8,18H,1,5-6,9-10,12-13H2,(H,25,29)
• InChIKey: KZVGHGKHLSFESA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4875472) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1C1COc2ccccc2O1.

What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is KZVGHGKHLSFESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-2-10-28-21(18-12-30-16-7-3-4-8-17(16)31-18)26-27-23(28)32-13-20(29)25-22-15(11-24)14-6-5-9-19(14)33-22/h2-4,7-8,18H,1,5-6,9-10,12-13H2,(H,25,29).

What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4875472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).