1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone

C14H13BrO3S2 — CID 64641563

IUPAC1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc(Br)s2)cc1C
InChIInChI=1S/C14H13BrO3S2/c1-9-3-4-11(7-10(9)2)20(17,18)8-12(16)13-5-6-14(15)19-13/h3-7H,8H2,1-2H3
InChIKeyGFWKTWSWVWTKGR-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.78
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone

1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone (PubChem CID 64641563) has the molecular formula C14H13BrO3S2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone
PubChem CID64641563
Molecular FormulaC14H13BrO3S2
Molecular Weight373.29 g/mol
Exact Mass371.95
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc(Br)s2)cc1C
InChIInChI=1S/C14H13BrO3S2/c1-9-3-4-11(7-10(9)2)20(17,18)8-12(16)13-5-6-14(15)19-13/h3-7H,8H2,1-2H3
InChIKeyGFWKTWSWVWTKGR-UHFFFAOYSA-N
XLogP3.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43462600
1-(5-bromothiophen-2-yl)-2-(N,3,5-trimethylanilino)ethanone
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1-(5-bromothiophen-2-yl)-2-(dimethylamino)ethanone
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1-(5-bromothiophen-2-yl)-2-(cyclopentylmethylsulfonyl)ethanone
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CID 82291001
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CID 43411918

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone (CID 64641563) is 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Br)s2)cc1C.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone?
The InChIKey is GFWKTWSWVWTKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S2/c1-9-3-4-11(7-10(9)2)20(17,18)8-12(16)13-5-6-14(15)19-13/h3-7H,8H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone?
1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone has a molecular weight of 373.29 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3,4-dimethylphenyl)sulfonylethanone is sourced from PubChem (CID 64641563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).