2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate

C24H20O8S2 — CID 177486671

IUPAC2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate
SMILESCOCCOC(=O)c1cccc2c1S/C(=C1\Sc3c(C(=O)OCCOC)cccc3C1=O)C2=O
InChIInChI=1S/C24H20O8S2/c1-29-9-11-31-23(27)15-7-3-5-13-17(25)21(33-19(13)15)22-18(26)14-6-4-8-16(20(14)34-22)24(28)32-12-10-30-2/h3-8H,9-12H2,1-2H3/b22-21-
InChIKeyBIWFWHUMPPVYNF-DQRAZIAOSA-N
MW500.55 g/mol
LogP3.78
Rot. Bonds8

About 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate

2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate (PubChem CID 177486671) has the molecular formula C24H20O8S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate
PubChem CID177486671
Molecular FormulaC24H20O8S2
Molecular Weight500.55 g/mol
Exact Mass500.06
IUPAC Name2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate
SMILESCOCCOC(=O)c1cccc2c1S/C(=C1\Sc3c(C(=O)OCCOC)cccc3C1=O)C2=O
InChIInChI=1S/C24H20O8S2/c1-29-9-11-31-23(27)15-7-3-5-13-17(25)21(33-19(13)15)22-18(26)14-6-4-8-16(20(14)34-22)24(28)32-12-10-30-2/h3-8H,9-12H2,1-2H3/b22-21-
InChIKeyBIWFWHUMPPVYNF-DQRAZIAOSA-N
XLogP3.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
(2E)-7-amino-2-(7-amino-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 102586418
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 115682836
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
12-(9-oxofluorene-4-carbonyl)oxydodecyl 9-oxofluorene-4-carboxylate
CID 122493784
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate?
The IUPAC name of 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate (CID 177486671) is 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate.
What is the SMILES notation for 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate?
The canonical SMILES for 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate is COCCOC(=O)c1cccc2c1S/C(=C1\Sc3c(C(=O)OCCOC)cccc3C1=O)C2=O.
What is the InChIKey of 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate?
The InChIKey is BIWFWHUMPPVYNF-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H20O8S2/c1-29-9-11-31-23(27)15-7-3-5-13-17(25)21(33-19(13)15)22-18(26)14-6-4-8-16(20(14)34-22)24(28)32-12-10-30-2/h3-8H,9-12H2,1-2H3/b22-21-.
What are the key properties of 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate?
2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate is sourced from PubChem (CID 177486671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).