2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C22H22N4O6S — CID 41040702

About 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 41040702) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• PubChem CID: 41040702
• Molecular Formula: C22H22N4O6S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• SMILES: C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O
• InChI: InChI=1S/C22H22N4O6S/c1-22(11-5-6-13-14(9-11)32-8-7-31-13)20(29)26(21(30)25-22)10-16(27)24-19-17(18(23)28)12-3-2-4-15(12)33-19/h5-6,9H,2-4,7-8,10H2,1H3,(H2,23,28)(H,24,27)(H,25,30)/t22-/m0/s1
• InChIKey: GQXJLLDXOVLXLF-QFIPXVFZSA-N
• XLogP: 1.51
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The IUPAC name of 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 41040702) is 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The canonical SMILES for 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O.

What is the InChIKey of 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The InChIKey is GQXJLLDXOVLXLF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-22(11-5-6-13-14(9-11)32-8-7-31-13)20(29)26(21(30)25-22)10-16(27)24-19-17(18(23)28)12-3-2-4-15(12)33-19/h5-6,9H,2-4,7-8,10H2,1H3,(H2,23,28)(H,24,27)(H,25,30)/t22-/m0/s1.

What are the key properties of 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 41040702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).