dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate

C16H15IO4S2 — CID 15105506

IUPACdimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate
SMILESCOC(=O)C1=CC2(CCc3cc(C(=O)OC)sc3C2)/C(=C/I)S1
InChIInChI=1S/C16H15IO4S2/c1-20-14(18)10-5-9-3-4-16(6-11(9)22-10)7-12(15(19)21-2)23-13(16)8-17/h5,7-8H,3-4,6H2,1-2H3/b13-8-
InChIKeyXDQJWWCDDJPQNB-JYRVWZFOSA-N
MW462.33 g/mol
LogP4.09
Rot. Bonds2

About dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate

dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate (PubChem CID 15105506) has the molecular formula C16H15IO4S2 and a molecular weight of 462.33 g/mol. Its IUPAC name is dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate
PubChem CID15105506
Molecular FormulaC16H15IO4S2
Molecular Weight462.33 g/mol
Exact Mass461.95
IUPAC Namedimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate
SMILESCOC(=O)C1=CC2(CCc3cc(C(=O)OC)sc3C2)/C(=C/I)S1
InChIInChI=1S/C16H15IO4S2/c1-20-14(18)10-5-9-3-4-16(6-11(9)22-10)7-12(15(19)21-2)23-13(16)8-17/h5,7-8H,3-4,6H2,1-2H3/b13-8-
InChIKeyXDQJWWCDDJPQNB-JYRVWZFOSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylate
CID 134341773
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
methyl 5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylate
CID 55252787
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate
CID 131270641
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
5-cyano-5-methoxycarbonyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylic acid
CID 6424814
methyl 4H-thieno[2,3-c]pyrrole-2-carboxylate
CID 158673655
methyl 6-phenyl-4H-thieno[2,3-c]pyrrole-2-carboxylate
CID 157283516
methyl 7-formyl-4-hydroxy-1-benzothiophene-2-carboxylate
CID 131475879
methyl 2-tert-butyl-1,1-dioxo-3H-thieno[3,2-d][1,2]thiazole-5-carboxylate
CID 170340530

Frequently Asked Questions

What is the IUPAC name of dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate?
The IUPAC name of dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate (CID 15105506) is dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate.
What is the SMILES notation for dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate?
The canonical SMILES for dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate is COC(=O)C1=CC2(CCc3cc(C(=O)OC)sc3C2)/C(=C/I)S1.
What is the InChIKey of dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate?
The InChIKey is XDQJWWCDDJPQNB-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H15IO4S2/c1-20-14(18)10-5-9-3-4-16(6-11(9)22-10)7-12(15(19)21-2)23-13(16)8-17/h5,7-8H,3-4,6H2,1-2H3/b13-8-.
What are the key properties of dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate?
dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate has a molecular weight of 462.33 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5'Z)-5'-(iodomethylidene)spiro[5,7-dihydro-4H-1-benzothiophene-6,4'-thiophene]-2,2'-dicarboxylate is sourced from PubChem (CID 15105506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).