dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C32H26N2O10S18 — CID 101443704

About dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101443704) has the molecular formula C32H26N2O10S18 and a molecular weight of 1175.77 g/mol. Its IUPAC name is dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101443704
• Molecular Formula: C32H26N2O10S18
• Molecular Weight: 1175.77 g/mol
• Exact Mass: 1173.66
• IUPAC Name: dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCSC3=C(SCSC4=C(SC)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(C(N)=O)=C(C(N)=O)S4)S3)S2)S1
• InChI: InChI=1S/C32H26N2O10S18/c1-41-17(37)11-12(18(38)42-2)54-28(53-11)30-57-21(45-5)23(59-30)47-7-49-25-26(62-32(61-25)27-51-9(15(33)35)10(52-27)16(34)36)50-8-48-24-22(46-6)58-31(60-24)29-55-13(19(39)43-3)14(56-29)20(40)44-4/h7-8H2,1-6H3,(H2,33,35)(H2,34,36)
• InChIKey: NCESNZJRZUQPCT-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 191.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.77
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101443704) is dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCSC3=C(SCSC4=C(SC)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(C(N)=O)=C(C(N)=O)S4)S3)S2)S1.

What is the InChIKey of dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is NCESNZJRZUQPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O10S18/c1-41-17(37)11-12(18(38)42-2)54-28(53-11)30-57-21(45-5)23(59-30)47-7-49-25-26(62-32(61-25)27-51-9(15(33)35)10(52-27)16(34)36)50-8-48-24-22(46-6)58-31(60-24)29-55-13(19(39)43-3)14(56-29)20(40)44-4/h7-8H2,1-6H3,(H2,33,35)(H2,34,36).

What are the key properties of dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 1175.77 g/mol, XLogP of 11.50, 16 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicarbamoyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101443704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).