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

C10H13BrN2O3S — CID 54984285

IUPAC2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C10H13BrN2O3S/c1-12(4-8-3-7(11)6-17-8)10(16)13(2)5-9(14)15/h3,6H,4-5H2,1-2H3,(H,14,15)
InChIKeyBPOVWFDKWPXRSP-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.08
Rot. Bonds4

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

2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid (PubChem CID 54984285) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
PubChem CID54984285
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C10H13BrN2O3S/c1-12(4-8-3-7(11)6-17-8)10(16)13(2)5-9(14)15/h3,6H,4-5H2,1-2H3,(H,14,15)
InChIKeyBPOVWFDKWPXRSP-UHFFFAOYSA-N
XLogP2.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide
CID 107987924
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
3-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63782030
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-N-methylcyclopentane-1-carboxamide
CID 110015284
N-[(4-bromothiophen-2-yl)methyl]-2,2-dichloro-N-methylcyclopropane-1-carboxamide
CID 78879991
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 54984428
2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81156334

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid (CID 54984285) is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid?
The InChIKey is BPOVWFDKWPXRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c1-12(4-8-3-7(11)6-17-8)10(16)13(2)5-9(14)15/h3,6H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid?
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid has a molecular weight of 321.20 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid is sourced from PubChem (CID 54984285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).