2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid

C14H19BrO4S — CID 103974028

IUPAC2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(Cc1sccc1Br)(CC(C)C)C(=O)O
InChIInChI=1S/C14H19BrO4S/c1-4-19-13(18)14(12(16)17,7-9(2)3)8-11-10(15)5-6-20-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyJNTIBIQTBGSGEK-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.73
Rot. Bonds7

About 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid

2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid (PubChem CID 103974028) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
PubChem CID103974028
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(Cc1sccc1Br)(CC(C)C)C(=O)O
InChIInChI=1S/C14H19BrO4S/c1-4-19-13(18)14(12(16)17,7-9(2)3)8-11-10(15)5-6-20-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyJNTIBIQTBGSGEK-UHFFFAOYSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate
CID 103972814
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
CID 103972795
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
CID 113360390
3-(3-bromothiophen-2-yl)-2,2-difluoropropanoic acid
CID 165463784
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401
5-(3-bromothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 64717184

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid (CID 103974028) is 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid is CCOC(=O)C(Cc1sccc1Br)(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid?
The InChIKey is JNTIBIQTBGSGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-4-19-13(18)14(12(16)17,7-9(2)3)8-11-10(15)5-6-20-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid?
2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid has a molecular weight of 363.27 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid is sourced from PubChem (CID 103974028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).