5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid

C13H16BrNO4S — CID 167915465

IUPAC5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCc1sc(C)c(CNC(=O)C2CCC(C(=O)O)O2)c1Br
InChIInChI=1S/C13H16BrNO4S/c1-6-8(11(14)7(2)20-6)5-15-12(16)9-3-4-10(19-9)13(17)18/h9-10H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXRGDCGHOXIOMFX-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.38
Rot. Bonds4

About 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid

5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 167915465) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID167915465
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCc1sc(C)c(CNC(=O)C2CCC(C(=O)O)O2)c1Br
InChIInChI=1S/C13H16BrNO4S/c1-6-8(11(14)7(2)20-6)5-15-12(16)9-3-4-10(19-9)13(17)18/h9-10H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyXRGDCGHOXIOMFX-UHFFFAOYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945358
5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688301
5-[(5-methylpyrazin-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688468
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688288
5-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 103291819
(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945620
5-[(4-chlorophenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102687496
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290
(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid
CID 106167993
(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid
CID 102945679
(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945677

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid (CID 167915465) is 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid is Cc1sc(C)c(CNC(=O)C2CCC(C(=O)O)O2)c1Br.
What is the InChIKey of 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is XRGDCGHOXIOMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-6-8(11(14)7(2)20-6)5-15-12(16)9-3-4-10(19-9)13(17)18/h9-10H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 167915465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).