4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid

C12H15BrN2O4S — CID 66238763

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NC1COCC1C(=O)O
InChIInChI=1S/C12H15BrN2O4S/c1-15(3-8-2-7(13)6-20-8)12(18)14-10-5-19-4-9(10)11(16)17/h2,6,9-10H,3-5H2,1H3,(H,14,18)(H,16,17)
InChIKeyFIGNYVICSPBCGM-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.75
Rot. Bonds4

About 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid

4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66238763) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
PubChem CID66238763
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NC1COCC1C(=O)O
InChIInChI=1S/C12H15BrN2O4S/c1-15(3-8-2-7(13)6-20-8)12(18)14-10-5-19-4-9(10)11(16)17/h2,6,9-10H,3-5H2,1H3,(H,14,18)(H,16,17)
InChIKeyFIGNYVICSPBCGM-UHFFFAOYSA-N
XLogP1.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66267002
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66240752
4-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66239350
4-[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66238952
4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66238951
4-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyloxolane-3-carboxamide
CID 66239265
4-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]oxolane-3-carboxylic acid
CID 66240753
4-[[2-ethoxyethyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 81056904
4-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66241556
4-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66240363
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-N-methylcyclopentane-1-carboxamide
CID 110015284
4-[(3-ethylthiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66222473

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid (CID 66238763) is 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid is CN(Cc1cc(Br)cs1)C(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is FIGNYVICSPBCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-15(3-8-2-7(13)6-20-8)12(18)14-10-5-19-4-9(10)11(16)17/h2,6,9-10H,3-5H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid?
4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 363.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66238763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).