dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

C26H18N2O8S5 — CID 11763649

About dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11763649) has the molecular formula C26H18N2O8S5 and a molecular weight of 646.77 g/mol. Its IUPAC name is dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 11763649
• Molecular Formula: C26H18N2O8S5
• Molecular Weight: 646.77 g/mol
• Exact Mass: 645.97
• IUPAC Name: dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=Cc2sc(C=C3SC(C(=O)OC)=C(C(=O)OC)S3)c3nc4ccccc4nc23)S1
• InChI: InChI=1S/C26H18N2O8S5/c1-33-23(29)19-20(24(30)34-2)39-15(38-19)9-13-17-18(28-12-8-6-5-7-11(12)27-17)14(37-13)10-16-40-21(25(31)35-3)22(41-16)26(32)36-4/h5-10H,1-4H3
• InChIKey: LDGATGSJJYZATK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 130.98 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (CID 11763649) is dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=Cc2sc(C=C3SC(C(=O)OC)=C(C(=O)OC)S3)c3nc4ccccc4nc23)S1.

What is the InChIKey of dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is LDGATGSJJYZATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O8S5/c1-33-23(29)19-20(24(30)34-2)39-15(38-19)9-13-17-18(28-12-8-6-5-7-11(12)27-17)14(37-13)10-16-40-21(25(31)35-3)22(41-16)26(32)36-4/h5-10H,1-4H3.

What are the key properties of dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 646.77 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11763649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).