1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea

C25H30N4O4S2 — CID 126577099

About 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea

1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea (PubChem CID 126577099) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea
• PubChem CID: 126577099
• Molecular Formula: C25H30N4O4S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea
• SMILES: CCN1CCc2c(sc(N3C(=O)CCC3=O)c2CNC(=O)Nc2sc3c(c2C(C)=O)CCCC3)C1
• InChI: InChI=1S/C25H30N4O4S2/c1-3-28-11-10-15-17(24(35-19(15)13-28)29-20(31)8-9-21(29)32)12-26-25(33)27-23-22(14(2)30)16-6-4-5-7-18(16)34-23/h3-13H2,1-2H3,(H2,26,27,33)
• InChIKey: MADGVQNOZWHQQM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea?

The IUPAC name of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea (CID 126577099) is 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea.

What is the SMILES notation for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea?

The canonical SMILES for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea is CCN1CCc2c(sc(N3C(=O)CCC3=O)c2CNC(=O)Nc2sc3c(c2C(C)=O)CCCC3)C1.

What is the InChIKey of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea?

The InChIKey is MADGVQNOZWHQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-3-28-11-10-15-17(24(35-19(15)13-28)29-20(31)8-9-21(29)32)12-26-25(33)27-23-22(14(2)30)16-6-4-5-7-18(16)34-23/h3-13H2,1-2H3,(H2,26,27,33).

What are the key properties of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea?

1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea has a molecular weight of 514.67 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea is sourced from PubChem (CID 126577099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).