4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid

C14H18BrNO4S — CID 66235528

IUPAC4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CCCc1ccc(Br)s1)C1COCC1C(=O)O
InChIInChI=1S/C14H18BrNO4S/c1-16(11-8-20-7-10(11)14(18)19)13(17)4-2-3-9-5-6-12(15)21-9/h5-6,10-11H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyXNJPAXJZXMPMIM-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.39
Rot. Bonds6

About 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid

4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66235528) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66235528
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CCCc1ccc(Br)s1)C1COCC1C(=O)O
InChIInChI=1S/C14H18BrNO4S/c1-16(11-8-20-7-10(11)14(18)19)13(17)4-2-3-9-5-6-12(15)21-9/h5-6,10-11H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyXNJPAXJZXMPMIM-UHFFFAOYSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236749
4-[3-(furan-2-yl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66238169
4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66235536
4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 115341532
4-[methyl(3-phenoxypropanoyl)amino]oxolane-3-carboxylic acid
CID 66238376
2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686
4-(5-bromothiophen-2-yl)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylbutanamide
CID 86910139
4-[3-acetamidopropanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235946
4-[3-(ethylamino)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235417
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650
1-(5-bromothiophen-2-yl)heptan-4-one
CID 64520932

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid (CID 66235528) is 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid is CN(C(=O)CCCc1ccc(Br)s1)C1COCC1C(=O)O.
What is the InChIKey of 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is XNJPAXJZXMPMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-16(11-8-20-7-10(11)14(18)19)13(17)4-2-3-9-5-6-12(15)21-9/h5-6,10-11H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid?
4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 376.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).