dimethyl 2-(1-benzothiophen-5-yl)propanedioate

C13H12O4S — CID 166823903

IUPACdimethyl 2-(1-benzothiophen-5-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc2sccc2c1
InChIInChI=1S/C13H12O4S/c1-16-12(14)11(13(15)17-2)9-3-4-10-8(7-9)5-6-18-10/h3-7,11H,1-2H3
InChIKeyYAMVIVKZSILDNY-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.33
Rot. Bonds3

About dimethyl 2-(1-benzothiophen-5-yl)propanedioate

dimethyl 2-(1-benzothiophen-5-yl)propanedioate (PubChem CID 166823903) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is dimethyl 2-(1-benzothiophen-5-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-benzothiophen-5-yl)propanedioate
PubChem CID166823903
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Namedimethyl 2-(1-benzothiophen-5-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc2sccc2c1
InChIInChI=1S/C13H12O4S/c1-16-12(14)11(13(15)17-2)9-3-4-10-8(7-9)5-6-18-10/h3-7,11H,1-2H3
InChIKeyYAMVIVKZSILDNY-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(1-benzothiophen-5-yl)ethanamine
CID 131094683
dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate
CID 166823950
methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
CID 103252347
methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate
CID 139813685
(1R)-1-(1-benzothiophen-5-yl)propan-1-amine
CID 130635680
5-bromo-1-benzothiophene;ethyl 2-(1-benzothiophen-5-yl)-2-cyanoacetate
CID 158317393
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
ethyl 2-(1-benzothiophen-5-ylamino)pentanoate
CID 79040634
2-(1-benzothiophen-5-yl)-2-bromoacetaldehyde
CID 87677672
2-[1-(1-benzothiophen-5-yl)ethoxy]-N,N-diethylacetamide
CID 142653428
2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 59570496
1-benzothiophen-5-yl acetate
CID 15501124

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-benzothiophen-5-yl)propanedioate?
The IUPAC name of dimethyl 2-(1-benzothiophen-5-yl)propanedioate (CID 166823903) is dimethyl 2-(1-benzothiophen-5-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-benzothiophen-5-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1-benzothiophen-5-yl)propanedioate is COC(=O)C(C(=O)OC)c1ccc2sccc2c1.
What is the InChIKey of dimethyl 2-(1-benzothiophen-5-yl)propanedioate?
The InChIKey is YAMVIVKZSILDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-16-12(14)11(13(15)17-2)9-3-4-10-8(7-9)5-6-18-10/h3-7,11H,1-2H3.
What are the key properties of dimethyl 2-(1-benzothiophen-5-yl)propanedioate?
dimethyl 2-(1-benzothiophen-5-yl)propanedioate has a molecular weight of 264.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-benzothiophen-5-yl)propanedioate is sourced from PubChem (CID 166823903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).