butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate

C16H17BrO3S — CID 139559699

IUPACbutyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C16H17BrO3S/c1-2-3-8-20-16(19)7-5-13(18)15-10-11-9-12(17)4-6-14(11)21-15/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeyPUGIVRCWDITAQU-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.97
Rot. Bonds7

About butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate

butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate (PubChem CID 139559699) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate
PubChem CID139559699
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Namebutyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C16H17BrO3S/c1-2-3-8-20-16(19)7-5-13(18)15-10-11-9-12(17)4-6-14(11)21-15/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeyPUGIVRCWDITAQU-UHFFFAOYSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4191622
5-bromo-1-benzothiophene-2-carboxamide
CID 119090366
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 3356252
2-amino-1-(6-bromo-1-benzothiophen-2-yl)ethanone
CID 82625549
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate
CID 79533584
4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
tert-butyl 4-(5-butoxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 158239874
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121

Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate (CID 139559699) is butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate is CCCCOC(=O)CCC(=O)c1cc2cc(Br)ccc2s1.
What is the InChIKey of butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate?
The InChIKey is PUGIVRCWDITAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-2-3-8-20-16(19)7-5-13(18)15-10-11-9-12(17)4-6-14(11)21-15/h4,6,9-10H,2-3,5,7-8H2,1H3.
What are the key properties of butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate?
butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate has a molecular weight of 369.28 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 139559699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).