(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H16N4O3S2 — CID 7857155

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7857155) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 7857155
• Molecular Formula: C17H16N4O3S2
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.07
• IUPAC Name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: C[C@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H16N4O3S2/c1-10(26-17-19-15(20-21-17)14-3-2-8-25-14)16(22)18-11-4-5-12-13(9-11)24-7-6-23-12/h2-5,8-10H,6-7H2,1H3,(H,18,22)(H,19,20,21)/t10-/m0/s1
• InChIKey: KLABYEIFHIKREM-JTQLQIEISA-N
• XLogP: 3.42
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7857155) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is KLABYEIFHIKREM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-10(26-17-19-15(20-21-17)14-3-2-8-25-14)16(22)18-11-4-5-12-13(9-11)24-7-6-23-12/h2-5,8-10H,6-7H2,1H3,(H,18,22)(H,19,20,21)/t10-/m0/s1.

What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 388.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7857155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).