2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C27H25FN4O5S — CID 126389051

About 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 126389051) has the molecular formula C27H25FN4O5S and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 126389051
• Molecular Formula: C27H25FN4O5S
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.15
• IUPAC Name: 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C27H25FN4O5S/c1-14-11-16(15(2)32(14)25-23(26(35)36)19-5-3-4-6-21(19)38-25)12-20-24(34)31(27(37)30-20)13-22(33)29-18-9-7-17(28)8-10-18/h7-12H,3-6,13H2,1-2H3,(H,29,33)(H,30,37)(H,35,36)/b20-12-
• InChIKey: CMNYBFJPLMMIKB-NDENLUEZSA-N
• XLogP: 4.40
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 126389051) is 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.

What is the InChIKey of 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is CMNYBFJPLMMIKB-NDENLUEZSA-N. The full InChI is InChI=1S/C27H25FN4O5S/c1-14-11-16(15(2)32(14)25-23(26(35)36)19-5-3-4-6-21(19)38-25)12-20-24(34)31(27(37)30-20)13-22(33)29-18-9-7-17(28)8-10-18/h7-12H,3-6,13H2,1-2H3,(H,29,33)(H,30,37)(H,35,36)/b20-12-.

What are the key properties of 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 536.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 126389051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).