3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid

C12H15BrN2O4S — CID 64894094

IUPAC3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(Cc1csc(Br)c1)C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H15BrN2O4S/c1-15(5-8-4-9(13)20-6-8)11(18)14-12(10(16)17)2-3-19-7-12/h4,6H,2-3,5,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyVAGNWCRBSOXLEY-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.90
Rot. Bonds4

About 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid

3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid (PubChem CID 64894094) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
PubChem CID64894094
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(Cc1csc(Br)c1)C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H15BrN2O4S/c1-15(5-8-4-9(13)20-6-8)11(18)14-12(10(16)17)2-3-19-7-12/h4,6H,2-3,5,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyVAGNWCRBSOXLEY-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[benzyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64889091
3-[[butyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64889094
3-[[cyclopropylmethyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64892035
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804487
3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea
CID 54986825
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94198642
3-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]oxolane-3-carboxylic acid
CID 106917281
cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319508
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66266835
3-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]oxolane-3-carboxylic acid
CID 64890589
3-[[methyl(oxan-4-yl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64893257

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid (CID 64894094) is 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid is CN(Cc1csc(Br)c1)C(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is VAGNWCRBSOXLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-15(5-8-4-9(13)20-6-8)11(18)14-12(10(16)17)2-3-19-7-12/h4,6H,2-3,5,7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid?
3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 363.23 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64894094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).