4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid

C10H12BrNO3S — CID 60948936

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)CCC(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-12(9(13)2-3-10(14)15)5-8-4-7(11)6-16-8/h4,6H,2-3,5H2,1H3,(H,14,15)
InChIKeySBPOBRXAKYVAOA-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.33
Rot. Bonds5

About 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid

4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid (PubChem CID 60948936) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid
PubChem CID60948936
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)CCC(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-12(9(13)2-3-10(14)15)5-8-4-7(11)6-16-8/h4,6H,2-3,5H2,1H3,(H,14,15)
InChIKeySBPOBRXAKYVAOA-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid (CID 60948936) is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid is CN(Cc1cc(Br)cs1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is SBPOBRXAKYVAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-12(9(13)2-3-10(14)15)5-8-4-7(11)6-16-8/h4,6H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid?
4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 306.18 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 60948936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).