dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

C28H22N2O8S5 — CID 11285352

IUPACdimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=Cc2sc(C=C3SC(C(=O)OC)=C(C(=O)OC)S3)c3nc4cc(C)c(C)cc4nc23)S1
InChIInChI=1S/C28H22N2O8S5/c1-11-7-13-14(8-12(11)2)30-20-16(10-18-42-23(27(33)37-5)24(43-18)28(34)38-6)39-15(19(20)29-13)9-17-40-21(25(31)35-3)22(41-17)26(32)36-4/h7-10H,1-6H3
InChIKeyQKUSGGZAUMXLMK-UHFFFAOYSA-N
MW674.82 g/mol
LogP6.13
Rot. Bonds6

About dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[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]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11285352) has the molecular formula C28H22N2O8S5 and a molecular weight of 674.82 g/mol. Its IUPAC name is dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID11285352
Molecular FormulaC28H22N2O8S5
Molecular Weight674.82 g/mol
Exact Mass674.00
IUPAC Namedimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=Cc2sc(C=C3SC(C(=O)OC)=C(C(=O)OC)S3)c3nc4cc(C)c(C)cc4nc23)S1
InChIInChI=1S/C28H22N2O8S5/c1-11-7-13-14(8-12(11)2)30-20-16(10-18-42-23(27(33)37-5)24(43-18)28(34)38-6)39-15(19(20)29-13)9-17-40-21(25(31)35-3)22(41-17)26(32)36-4/h7-10H,1-6H3
InChIKeyQKUSGGZAUMXLMK-UHFFFAOYSA-N
XLogP6.13
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[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]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (CID 11285352) is dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[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]-6,7-dimethylthieno[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]-6,7-dimethylthieno[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)c3nc4cc(C)c(C)cc4nc23)S1.
What is the InChIKey of dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is QKUSGGZAUMXLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O8S5/c1-11-7-13-14(8-12(11)2)30-20-16(10-18-42-23(27(33)37-5)24(43-18)28(34)38-6)39-15(19(20)29-13)9-17-40-21(25(31)35-3)22(41-17)26(32)36-4/h7-10H,1-6H3.
What are the key properties of dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-6,7-dimethylthieno[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]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 674.82 g/mol, XLogP of 6.13, 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]-6,7-dimethylthieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11285352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).