2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide

C25H20N4O5S — CID 55991388

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 55991388) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide
• PubChem CID: 55991388
• Molecular Formula: C25H20N4O5S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.12
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide
• SMILES: C#Cc1cccc(NC(=O)CNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C25H20N4O5S/c1-2-16-5-3-6-17(11-16)28-22(30)13-27-24(32)19-7-4-10-26-25(19)35-14-23(31)29-18-8-9-20-21(12-18)34-15-33-20/h1,3-12H,13-15H2,(H,27,32)(H,28,30)(H,29,31)
• InChIKey: FVAMITPIPJZXBM-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide (CID 55991388) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide?

The InChIKey is FVAMITPIPJZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-2-16-5-3-6-17(11-16)28-22(30)13-27-24(32)19-7-4-10-26-25(19)35-14-23(31)29-18-8-9-20-21(12-18)34-15-33-20/h1,3-12H,13-15H2,(H,27,32)(H,28,30)(H,29,31).

What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide?

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 55991388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).