2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

C30H24N2O4S3 — CID 6997905

About 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (PubChem CID 6997905) has the molecular formula C30H24N2O4S3 and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
• PubChem CID: 6997905
• Molecular Formula: C30H24N2O4S3
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.09
• IUPAC Name: 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
• SMILES: COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C30H24N2O4S3/c1-30(2)25-24(29(37)39-38-25)21-16-18(36-3)13-14-22(21)32(30)28(35)23(15-17-9-5-4-6-10-17)31-26(33)19-11-7-8-12-20(19)27(31)34/h4-14,16,23H,15H2,1-3H3
• InChIKey: DOGCDKHRQMLZNZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 66.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (CID 6997905) is 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

The InChIKey is DOGCDKHRQMLZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4S3/c1-30(2)25-24(29(37)39-38-25)21-16-18(36-3)13-14-22(21)32(30)28(35)23(15-17-9-5-4-6-10-17)31-26(33)19-11-7-8-12-20(19)27(31)34/h4-14,16,23H,15H2,1-3H3.

What are the key properties of 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?

2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 572.73 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 6997905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).