[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C22H16N4O6S2 — CID 16501758

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 16501758) has the molecular formula C22H16N4O6S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• PubChem CID: 16501758
• Molecular Formula: C22H16N4O6S2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.05
• IUPAC Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• SMILES: N#Cc1ccsc1NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H16N4O6S2/c23-9-13-5-7-33-20(13)26-18(27)10-30-22(29)15-2-1-6-24-21(15)34-11-19(28)25-14-3-4-16-17(8-14)32-12-31-16/h1-8H,10-12H2,(H,25,28)(H,26,27)
• InChIKey: PSWACNCBFCGZRX-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 139.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 16501758) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The InChIKey is PSWACNCBFCGZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O6S2/c23-9-13-5-7-33-20(13)26-18(27)10-30-22(29)15-2-1-6-24-21(15)34-11-19(28)25-14-3-4-16-17(8-14)32-12-31-16/h1-8H,10-12H2,(H,25,28)(H,26,27).

What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 496.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 16501758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).