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

C23H21ClF3N3O3S — CID 160671344

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

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (PubChem CID 160671344) has the molecular formula C23H21ClF3N3O3S and a molecular weight of 511.95 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
• PubChem CID: 160671344
• Molecular Formula: C23H21ClF3N3O3S
• Molecular Weight: 511.95 g/mol
• Exact Mass: 511.09
• IUPAC Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
• SMILES: C=C1CCCC(N2Cc3c(csc3CNC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)C2=O)C(=O)C1
• InChI: InChI=1S/C23H21ClF3N3O3S/c1-12-3-2-4-18(19(31)7-12)30-10-14-15(21(30)32)11-34-20(14)9-28-22(33)29-13-5-6-16(17(24)8-13)23(25,26)27/h5-6,8,11,18H,1-4,7,9-10H2,(H2,28,29,33)
• InChIKey: PSSSHZWWQCFFNV-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.95
LogP ≤ 5	5.77
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-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?

The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (CID 160671344) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

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

The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is C=C1CCCC(N2Cc3c(csc3CNC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)C2=O)C(=O)C1.

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

The InChIKey is PSSSHZWWQCFFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3S/c1-12-3-2-4-18(19(31)7-12)30-10-14-15(21(30)32)11-34-20(14)9-28-22(33)29-13-5-6-16(17(24)8-13)23(25,26)27/h5-6,8,11,18H,1-4,7,9-10H2,(H2,28,29,33).

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

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea has a molecular weight of 511.95 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 160671344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).