1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one

C18H15BrO2S — CID 58057303

IUPAC1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2sc3ccccc3c2Br)cc1
InChIInChI=1S/C18H15BrO2S/c1-21-13-9-6-12(7-10-13)8-11-15(20)18-17(19)14-4-2-3-5-16(14)22-18/h2-7,9-10H,8,11H2,1H3
InChIKeyVQWFUASVZWAFRN-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.49
Rot. Bonds5

About 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one

1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 58057303) has the molecular formula C18H15BrO2S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID58057303
Molecular FormulaC18H15BrO2S
Molecular Weight375.29 g/mol
Exact Mass374.00
IUPAC Name1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2sc3ccccc3c2Br)cc1
InChIInChI=1S/C18H15BrO2S/c1-21-13-9-6-12(7-10-13)8-11-15(20)18-17(19)14-4-2-3-5-16(14)22-18/h2-7,9-10H,8,11H2,1H3
InChIKeyVQWFUASVZWAFRN-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

potassium 3-(4-methoxyphenyl)propanoate
CID 146050841
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
3-(4-methoxyphenyl)-1-(3-methoxythiophen-2-yl)propan-1-one
CID 81118412
ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one
CID 145125132
3-(1-benzothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 118469725
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647
N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 110902384
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
3-bromo-N-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]-1-benzothiophene-2-carboxamide
CID 141470890
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde
CID 138574709
1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974372

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one (CID 58057303) is 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)c2sc3ccccc3c2Br)cc1.
What is the InChIKey of 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is VQWFUASVZWAFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2S/c1-21-13-9-6-12(7-10-13)8-11-15(20)18-17(19)14-4-2-3-5-16(14)22-18/h2-7,9-10H,8,11H2,1H3.
What are the key properties of 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one?
1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 375.29 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 58057303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).