1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C23H22F3N3O3S — CID 158245575

About 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 158245575) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 158245575
• Molecular Formula: C23H22F3N3O3S
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.13
• IUPAC Name: 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• SMILES: C=C1CCC(N2Cc3c(csc3CNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)C2=O)C(=O)C1
• InChI: InChI=1S/C23H22F3N3O3S/c1-12-3-6-18(19(30)7-12)29-10-15-16(21(29)31)11-33-20(15)9-27-22(32)28-14-5-4-13(2)17(8-14)23(24,25)26/h4-5,8,11,18H,1,3,6-7,9-10H2,2H3,(H2,27,28,32)
• InChIKey: SMAFPMFRQPBILG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 158245575) is 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is C=C1CCC(N2Cc3c(csc3CNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)C2=O)C(=O)C1.

What is the InChIKey of 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The InChIKey is SMAFPMFRQPBILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-12-3-6-18(19(30)7-12)29-10-15-16(21(29)31)11-33-20(15)9-27-22(32)28-14-5-4-13(2)17(8-14)23(24,25)26/h4-5,8,11,18H,1,3,6-7,9-10H2,2H3,(H2,27,28,32).

What are the key properties of 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 477.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158245575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).