methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate

C14H13ClO4S — CID 134416795

IUPACmethyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc(Cl)c(OC)cc2s1
InChIInChI=1S/C14H13ClO4S/c1-18-11-7-12-8(5-9(11)15)6-13(20-12)10(16)3-4-14(17)19-2/h5-7H,3-4H2,1-2H3
InChIKeyYGXQTJADZIVANU-UHFFFAOYSA-N
MW312.77 g/mol
LogP3.70
Rot. Bonds5

About methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate

methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate (PubChem CID 134416795) has the molecular formula C14H13ClO4S and a molecular weight of 312.77 g/mol. Its IUPAC name is methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
PubChem CID134416795
Molecular FormulaC14H13ClO4S
Molecular Weight312.77 g/mol
Exact Mass312.02
IUPAC Namemethyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc(Cl)c(OC)cc2s1
InChIInChI=1S/C14H13ClO4S/c1-18-11-7-12-8(5-9(11)15)6-13(20-12)10(16)3-4-14(17)19-2/h5-7H,3-4H2,1-2H3
InChIKeyYGXQTJADZIVANU-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 134395742
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate
CID 154981009
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 160541555
methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531783
methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
CID 139531661
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134391939
methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 162427295

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate (CID 134416795) is methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc2cc(Cl)c(OC)cc2s1.
What is the InChIKey of methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The InChIKey is YGXQTJADZIVANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4S/c1-18-11-7-12-8(5-9(11)15)6-13(20-12)10(16)3-4-14(17)19-2/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate has a molecular weight of 312.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 134416795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).