1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea

C23H26ClN3O3S — CID 158104997

About 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea

1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea (PubChem CID 158104997) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea
• PubChem CID: 158104997
• Molecular Formula: C23H26ClN3O3S
• Molecular Weight: 460.00 g/mol
• Exact Mass: 459.14
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea
• SMILES: C=C1CCC[C@H](N2CC3=C(CS(CNC(=O)Nc4ccc(C)c(Cl)c4)=C3)C2=O)C(=O)C1
• InChI: InChI=1S/C23H26ClN3O3S/c1-14-4-3-5-20(21(28)8-14)27-10-16-11-31(12-18(16)22(27)29)13-25-23(30)26-17-7-6-15(2)19(24)9-17/h6-7,9,11,20H,1,3-5,8,10,12-13H2,2H3,(H2,25,26,30)/t20-,31?/m0/s1
• InChIKey: BIEOSFQHXAQIDY-MFYZJFEASA-N
• XLogP: 4.02
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea (CID 158104997) is 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea.

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

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea is C=C1CCC[C@H](N2CC3=C(CS(CNC(=O)Nc4ccc(C)c(Cl)c4)=C3)C2=O)C(=O)C1.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea?

The InChIKey is BIEOSFQHXAQIDY-MFYZJFEASA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-14-4-3-5-20(21(28)8-14)27-10-16-11-31(12-18(16)22(27)29)13-25-23(30)26-17-7-6-15(2)19(24)9-17/h6-7,9,11,20H,1,3-5,8,10,12-13H2,2H3,(H2,25,26,30)/t20-,31?/m0/s1.

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

1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea has a molecular weight of 460.00 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 158104997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).