ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate

C26H30O7S2 — CID 159554035

IUPACethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1cccc(OC)c1.CCOC(=O)Cc1csc2cc(OC)ccc12
InChIInChI=1S/C13H16O4S.C13H14O3S/c1-3-17-13(15)7-10(14)9-18-12-6-4-5-11(8-12)16-2;1-3-16-13(14)6-9-8-17-12-7-10(15-2)4-5-11(9)12/h4-6,8H,3,7,9H2,1-2H3;4-5,7-8H,3,6H2,1-2H3
InChIKeyMFTMUVQSPNLSGU-UHFFFAOYSA-N
MW518.65 g/mol
LogP5.33
Rot. Bonds11

About ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate

ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate (PubChem CID 159554035) has the molecular formula C26H30O7S2 and a molecular weight of 518.65 g/mol. Its IUPAC name is ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate
PubChem CID159554035
Molecular FormulaC26H30O7S2
Molecular Weight518.65 g/mol
Exact Mass518.14
IUPAC Nameethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1cccc(OC)c1.CCOC(=O)Cc1csc2cc(OC)ccc12
InChIInChI=1S/C13H16O4S.C13H14O3S/c1-3-17-13(15)7-10(14)9-18-12-6-4-5-11(8-12)16-2;1-3-16-13(14)6-9-8-17-12-7-10(15-2)4-5-11(9)12/h4-6,8H,3,7,9H2,1-2H3;4-5,7-8H,3,6H2,1-2H3
InChIKeyMFTMUVQSPNLSGU-UHFFFAOYSA-N
XLogP5.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate
CID 19318477
ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318471
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate
CID 131734527
ethyl 2-(4-methoxyphenyl)-3-(3-methoxyphenyl)sulfanylpropanoate
CID 22123590
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
ethyl 2-[2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912864
ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate
CID 166669650
ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate
CID 16858602
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
6-methoxy-3-(2-phenylethyl)-1-benzothiophene
CID 22458950
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate (CID 159554035) is ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1cccc(OC)c1.CCOC(=O)Cc1csc2cc(OC)ccc12.
What is the InChIKey of ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate?
The InChIKey is MFTMUVQSPNLSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S.C13H14O3S/c1-3-17-13(15)7-10(14)9-18-12-6-4-5-11(8-12)16-2;1-3-16-13(14)6-9-8-17-12-7-10(15-2)4-5-11(9)12/h4-6,8H,3,7,9H2,1-2H3;4-5,7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate?
ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate has a molecular weight of 518.65 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methoxy-1-benzothiophen-3-yl)acetate;ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 159554035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).