2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate

C28H30O10S2 — CID 10603498

IUPAC2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC)c2sc(C(=O)OCCOCCOCCOC(=O)c3cc4c(OC)ccc(OC)c4s3)cc12
InChIInChI=1S/C28H30O10S2/c1-31-19-5-7-21(33-3)25-17(19)15-23(39-25)27(29)37-13-11-35-9-10-36-12-14-38-28(30)24-16-18-20(32-2)6-8-22(34-4)26(18)40-24/h5-8,15-16H,9-14H2,1-4H3
InChIKeyQGYGQFXUAICJFU-UHFFFAOYSA-N
MW590.67 g/mol
LogP5.20
Rot. Bonds15

About 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate

2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate (PubChem CID 10603498) has the molecular formula C28H30O10S2 and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate
PubChem CID10603498
Molecular FormulaC28H30O10S2
Molecular Weight590.67 g/mol
Exact Mass590.13
IUPAC Name2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC)c2sc(C(=O)OCCOCCOCCOC(=O)c3cc4c(OC)ccc(OC)c4s3)cc12
InChIInChI=1S/C28H30O10S2/c1-31-19-5-7-21(33-3)25-17(19)15-23(39-25)27(29)37-13-11-35-9-10-36-12-14-38-28(30)24-16-18-20(32-2)6-8-22(34-4)26(18)40-24/h5-8,15-16H,9-14H2,1-4H3
InChIKeyQGYGQFXUAICJFU-UHFFFAOYSA-N
XLogP5.20
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
4,7-dimethoxy-2-methyl-1-benzothiophene
CID 22890914
7-bromo-4-methoxy-1-benzothiophene-2-carboxylic acid
CID 22721627
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
2-(4-methoxynaphthalen-1-yl)oxyethyl 2-methoxy-1,3-thiazole-5-carboxylate
CID 167758388
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
7-(chloromethyl)-4-methoxy-2-methyl-1-benzothiophene
CID 130985677
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61308109
4,5-dimethoxy-1-benzothiophene-2-carbohydrazide
CID 102534229
2-butoxyethyl 3-iodo-4-methoxybenzoate
CID 131886031
2-methoxyethyl 5-methyl-4-sulfamoylthiophene-2-carboxylate
CID 112689917

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate (CID 10603498) is 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate is COc1ccc(OC)c2sc(C(=O)OCCOCCOCCOC(=O)c3cc4c(OC)ccc(OC)c4s3)cc12.
What is the InChIKey of 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate?
The InChIKey is QGYGQFXUAICJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O10S2/c1-31-19-5-7-21(33-3)25-17(19)15-23(39-25)27(29)37-13-11-35-9-10-36-12-14-38-28(30)24-16-18-20(32-2)6-8-22(34-4)26(18)40-24/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate?
2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate has a molecular weight of 590.67 g/mol, XLogP of 5.20, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,7-dimethoxy-1-benzothiophene-2-carbonyl)oxyethoxy]ethoxy]ethyl 4,7-dimethoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 10603498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).