3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one

C26H28ClNO3S — CID 157133290

About 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one

3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one (PubChem CID 157133290) has the molecular formula C26H28ClNO3S and a molecular weight of 470.03 g/mol. Its IUPAC name is 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one.

Molecular Properties

• Compound Name: 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one
• PubChem CID: 157133290
• Molecular Formula: C26H28ClNO3S
• Molecular Weight: 470.03 g/mol
• Exact Mass: 469.15
• IUPAC Name: 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one
• SMILES: C=C1CCC[C@H](N2Cc3c(csc3CCC(=O)Cc3cc(Cl)c(C)cc3C)C2=O)C(=O)C1
• InChI: InChI=1S/C26H28ClNO3S/c1-15-5-4-6-23(24(30)9-15)28-13-20-21(26(28)31)14-32-25(20)8-7-19(29)11-18-12-22(27)17(3)10-16(18)2/h10,12,14,23H,1,4-9,11,13H2,2-3H3/t23-/m0/s1
• InChIKey: RBOVNGOJANTXBP-QHCPKHFHSA-N
• XLogP: 5.79
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.03
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
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 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one?

The IUPAC name of 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one (CID 157133290) is 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one.

What is the SMILES notation for 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one?

The canonical SMILES for 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one is C=C1CCC[C@H](N2Cc3c(csc3CCC(=O)Cc3cc(Cl)c(C)cc3C)C2=O)C(=O)C1.

What is the InChIKey of 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one?

The InChIKey is RBOVNGOJANTXBP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28ClNO3S/c1-15-5-4-6-23(24(30)9-15)28-13-20-21(26(28)31)14-32-25(20)8-7-19(29)11-18-12-22(27)17(3)10-16(18)2/h10,12,14,23H,1,4-9,11,13H2,2-3H3/t23-/m0/s1.

What are the key properties of 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one?

3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one has a molecular weight of 470.03 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chloro-2,4-dimethylphenyl)-3-oxobutyl]-5-[(1S)-4-methylidene-2-oxocycloheptyl]-4H-thieno[3,4-c]pyrrol-6-one is sourced from PubChem (CID 157133290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).