(3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide

C22H22N2O4S2 — CID 29492949

About (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide

(3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 29492949) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 29492949
• Molecular Formula: C22H22N2O4S2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.10
• IUPAC Name: (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
• SMILES: CC(=O)N[C@@H](CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1cccs1
• InChI: InChI=1S/C22H22N2O4S2/c1-15(25)23-18(21-5-3-11-30-21)13-22(26)24(14-17-4-2-10-29-17)16-6-7-19-20(12-16)28-9-8-27-19/h2-7,10-12,18H,8-9,13-14H2,1H3,(H,23,25)/t18-/m0/s1
• InChIKey: ICVZNODJEQAYIR-SFHVURJKSA-N
• XLogP: 4.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide (CID 29492949) is (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide is CC(=O)N[C@@H](CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1cccs1.

What is the InChIKey of (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is ICVZNODJEQAYIR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-15(25)23-18(21-5-3-11-30-21)13-22(26)24(14-17-4-2-10-29-17)16-6-7-19-20(12-16)28-9-8-27-19/h2-7,10-12,18H,8-9,13-14H2,1H3,(H,23,25)/t18-/m0/s1.

What are the key properties of (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide?

(3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 442.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 29492949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).