methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate

C17H19BrO3S — CID 139531661

IUPACmethyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc(CCCBr)c(C)cc2s1
InChIInChI=1S/C17H19BrO3S/c1-11-8-15-13(9-12(11)4-3-7-18)10-16(22-15)14(19)5-6-17(20)21-2/h8-10H,3-7H2,1-2H3
InChIKeyLSYXZXUPQRKIKS-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.67
Rot. Bonds7

About methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate

methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 139531661) has the molecular formula C17H19BrO3S and a molecular weight of 383.31 g/mol. Its IUPAC name is methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
PubChem CID139531661
Molecular FormulaC17H19BrO3S
Molecular Weight383.31 g/mol
Exact Mass382.02
IUPAC Namemethyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc(CCCBr)c(C)cc2s1
InChIInChI=1S/C17H19BrO3S/c1-11-8-15-13(9-12(11)4-3-7-18)10-16(22-15)14(19)5-6-17(20)21-2/h8-10H,3-7H2,1-2H3
InChIKeyLSYXZXUPQRKIKS-UHFFFAOYSA-N
XLogP4.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate
CID 154981009
[4-(3-bromopropyl)-2,5-dimethylphenyl] 3-bromopropanoate
CID 144542201
4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531783
4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
(2S)-4-[5-[4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]butyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 161361213
4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531790
1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 160702023
4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531899
tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 139531887
methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531797

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate (CID 139531661) is methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1cc2cc(CCCBr)c(C)cc2s1.
What is the InChIKey of methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The InChIKey is LSYXZXUPQRKIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3S/c1-11-8-15-13(9-12(11)4-3-7-18)10-16(22-15)14(19)5-6-17(20)21-2/h8-10H,3-7H2,1-2H3.
What are the key properties of methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 383.31 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 139531661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).