1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone

C13H11BrO2S — CID 116751377

IUPAC1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)c1sccc1Br)c1ccccc1
InChIInChI=1S/C13H11BrO2S/c1-16-12(9-5-3-2-4-6-9)11(15)13-10(14)7-8-17-13/h2-8,12H,1H3
InChIKeyVLMWBEMHKSHYGI-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.08
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone

1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone (PubChem CID 116751377) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone
PubChem CID116751377
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)c1sccc1Br)c1ccccc1
InChIInChI=1S/C13H11BrO2S/c1-16-12(9-5-3-2-4-6-9)11(15)13-10(14)7-8-17-13/h2-8,12H,1H3
InChIKeyVLMWBEMHKSHYGI-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromothiophen-2-yl)-2-hydroxy-2-phenylethanone
CID 103458210
1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one
CID 116708553
1-(3-bromothiophen-2-yl)-2-hydroxypropan-1-one
CID 103451476
1-(2-bromo-6-chlorophenyl)-2-methoxy-2-phenylethanone
CID 114269006
(2R)-2-amino-1-(3-bromothiophen-2-yl)propan-1-one
CID 96896773
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688
CID 59883683
CID 59883683
3-bromo-N-(2-phenylpropyl)thiophene-2-carboxamide
CID 47220275
3-bromo-N-[(4-methylphenyl)-phenylmethyl]thiophene-2-carboxamide
CID 55757567
N-hydroxy-2-methoxy-2-phenylacetamide
CID 14200442
1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
CID 103453115
2-methoxy-1,2-diphenylethanone;1-phenylethanone
CID 159117865

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone (CID 116751377) is 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone is COC(C(=O)c1sccc1Br)c1ccccc1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone?
The InChIKey is VLMWBEMHKSHYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-16-12(9-5-3-2-4-6-9)11(15)13-10(14)7-8-17-13/h2-8,12H,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone?
1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone has a molecular weight of 311.20 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone is sourced from PubChem (CID 116751377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).