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

C23H24ClN3O3S — CID 158245576

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

1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea (PubChem CID 158245576) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
• PubChem CID: 158245576
• Molecular Formula: C23H24ClN3O3S
• Molecular Weight: 457.98 g/mol
• Exact Mass: 457.12
• IUPAC Name: 1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
• SMILES: C=C1CCC(N2Cc3c(CNC(=O)Nc4cc(Cl)c(C)cc4C)csc3C2=O)C(=O)C1
• InChI: InChI=1S/C23H24ClN3O3S/c1-12-4-5-19(20(28)6-12)27-10-16-15(11-31-21(16)22(27)29)9-25-23(30)26-18-8-17(24)13(2)7-14(18)3/h7-8,11,19H,1,4-6,9-10H2,2-3H3,(H2,25,26,30)
• InChIKey: VSNUVDPUEQNHFS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.98
LogP ≤ 5	4.97
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-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?

The IUPAC name of 1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea (CID 158245576) is 1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea.

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

The canonical SMILES for 1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea is C=C1CCC(N2Cc3c(CNC(=O)Nc4cc(Cl)c(C)cc4C)csc3C2=O)C(=O)C1.

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

The InChIKey is VSNUVDPUEQNHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-12-4-5-19(20(28)6-12)27-10-16-15(11-31-21(16)22(27)29)9-25-23(30)26-18-8-17(24)13(2)7-14(18)3/h7-8,11,19H,1,4-6,9-10H2,2-3H3,(H2,25,26,30).

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

1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea has a molecular weight of 457.98 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 158245576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).