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

C17H19BrO3S — CID 155676025

IUPACmethyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCCC(Br)c1c(C(=O)CCC(=O)OC)sc2cc(C)ccc12
InChIInChI=1S/C17H19BrO3S/c1-4-12(18)16-11-6-5-10(2)9-14(11)22-17(16)13(19)7-8-15(20)21-3/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyVDQGKCDWLKKLTI-UHFFFAOYSA-N
MW383.31 g/mol
LogP5.19
Rot. Bonds6

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

methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 155676025) has the molecular formula C17H19BrO3S and a molecular weight of 383.31 g/mol. Its IUPAC name is methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
PubChem CID155676025
Molecular FormulaC17H19BrO3S
Molecular Weight383.31 g/mol
Exact Mass382.02
IUPAC Namemethyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCCC(Br)c1c(C(=O)CCC(=O)OC)sc2cc(C)ccc12
InChIInChI=1S/C17H19BrO3S/c1-4-12(18)16-11-6-5-10(2)9-14(11)22-17(16)13(19)7-8-15(20)21-3/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyVDQGKCDWLKKLTI-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.31
LogP ≤ 55.19
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-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
CID 155676029
methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 162427295
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 166928750
2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid
CID 115073041
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
CID 7237193
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate (CID 155676025) is methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate is CCC(Br)c1c(C(=O)CCC(=O)OC)sc2cc(C)ccc12.
What is the InChIKey of methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
The InChIKey is VDQGKCDWLKKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3S/c1-4-12(18)16-11-6-5-10(2)9-14(11)22-17(16)13(19)7-8-15(20)21-3/h5-6,9,12H,4,7-8H2,1-3H3.
What are the key properties of methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate?
methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 383.31 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 155676025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).