(7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone

C17H13BrO2S — CID 81131811

IUPAC(7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2csc3c(Br)cccc23)ccc1C
InChIInChI=1S/C17H13BrO2S/c1-10-6-7-11(8-15(10)20-2)16(19)13-9-21-17-12(13)4-3-5-14(17)18/h3-9H,1-2H3
InChIKeyIJAKOATZLAXWHD-UHFFFAOYSA-N
MW361.26 g/mol
LogP5.21
Rot. Bonds3

About (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone

(7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone (PubChem CID 81131811) has the molecular formula C17H13BrO2S and a molecular weight of 361.26 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone
PubChem CID81131811
Molecular FormulaC17H13BrO2S
Molecular Weight361.26 g/mol
Exact Mass359.98
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2csc3c(Br)cccc23)ccc1C
InChIInChI=1S/C17H13BrO2S/c1-10-6-7-11(8-15(10)20-2)16(19)13-9-21-17-12(13)4-3-5-14(17)18/h3-9H,1-2H3
InChIKeyIJAKOATZLAXWHD-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7-bromo-1-benzothiophen-3-yl)-(3-fluoro-4-methylphenyl)methanone
CID 81142563
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanone
CID 103219795
(7-bromo-1-benzothiophen-3-yl)-thiophen-3-ylmethanone
CID 81142488
1H-indol-3-yl-(3-methoxy-4-methylphenyl)methanone
CID 43339248
(2-bromophenyl)-(4-methoxy-3-methylphenyl)methanone
CID 43379600
(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethylphenyl)methanone
CID 43161110
(5-bromothiophen-2-yl)-(3-methoxy-4-methylphenyl)methanone
CID 61103194
(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone
CID 81148188
(5-bromo-2-methoxy-4-methylphenyl)-(3,4-dimethylphenyl)methanone
CID 65439137
(7-bromo-1-benzothiophen-3-yl)-(2,3-dichlorophenyl)methanone
CID 81141972
(5-iodo-2-methoxyphenyl)-(3-methoxy-4-methylphenyl)methanone
CID 43339717
(3-methoxy-4-methylphenyl)-(2-propoxyphenyl)methanone
CID 115800817

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone (CID 81131811) is (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone is COc1cc(C(=O)c2csc3c(Br)cccc23)ccc1C.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone?
The InChIKey is IJAKOATZLAXWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2S/c1-10-6-7-11(8-15(10)20-2)16(19)13-9-21-17-12(13)4-3-5-14(17)18/h3-9H,1-2H3.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone?
(7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone has a molecular weight of 361.26 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanone is sourced from PubChem (CID 81131811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).