dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C30H29NO7S3 — CID 2860922

About dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2860922) has the molecular formula C30H29NO7S3 and a molecular weight of 611.76 g/mol. Its IUPAC name is dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 2860922
• Molecular Formula: C30H29NO7S3
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.11
• IUPAC Name: dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C=Cc3ccc(OC)c(OC)c3)c3ccc(C)cc32)S1
• InChI: InChI=1S/C30H29NO7S3/c1-16-8-11-19-18(14-16)23(29-40-24(27(33)37-6)25(41-29)28(34)38-7)26(39)30(2,3)31(19)22(32)13-10-17-9-12-20(35-4)21(15-17)36-5/h8-15H,1-7H3
• InChIKey: QOWUOCGWNSZRBJ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 91.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2860922) is dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C=Cc3ccc(OC)c(OC)c3)c3ccc(C)cc32)S1.

What is the InChIKey of dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is QOWUOCGWNSZRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7S3/c1-16-8-11-19-18(14-16)23(29-40-24(27(33)37-6)25(41-29)28(34)38-7)26(39)30(2,3)31(19)22(32)13-10-17-9-12-20(35-4)21(15-17)36-5/h8-15H,1-7H3.

What are the key properties of dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 611.76 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2860922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).