2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid

C11H14BrNO4S — CID 61328257

IUPAC2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)COCC(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-2-13(5-8-3-4-9(12)18-8)10(14)6-17-7-11(15)16/h3-4H,2,5-7H2,1H3,(H,15,16)
InChIKeyOKCBRYJRSBYLNH-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.96
Rot. Bonds7

About 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid

2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid (PubChem CID 61328257) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
PubChem CID61328257
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)COCC(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-2-13(5-8-3-4-9(12)18-8)10(14)6-17-7-11(15)16/h3-4H,2,5-7H2,1H3,(H,15,16)
InChIKeyOKCBRYJRSBYLNH-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838307
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide
CID 54869357
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 60952941
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-N-ethylacetamide
CID 60721620
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 60937469
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66220672
N-[(5-bromothiophen-2-yl)methyl]-3-(tert-butylamino)-N-ethylpropanamide
CID 54869367
3,5-dibromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzamide
CID 107980280

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid (CID 61328257) is 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid is CCN(Cc1ccc(Br)s1)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid?
The InChIKey is OKCBRYJRSBYLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-2-13(5-8-3-4-9(12)18-8)10(14)6-17-7-11(15)16/h3-4H,2,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid?
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid has a molecular weight of 336.21 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61328257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).