3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid

C14H16BrNO3S — CID 120531444

IUPAC3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)CCSC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3S/c1-9(10-2-4-11(15)5-3-10)12(17)16-14(13(18)19)6-7-20-8-14/h2-5,9H,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyFARLMSUCODEWPO-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.63
Rot. Bonds4

About 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid

3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid (PubChem CID 120531444) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid
PubChem CID120531444
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)CCSC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3S/c1-9(10-2-4-11(15)5-3-10)12(17)16-14(13(18)19)6-7-20-8-14/h2-5,9H,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyFARLMSUCODEWPO-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545978
4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 120688295
1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 65451169
(3R)-3-[[(2S)-2-(2-cyanophenoxy)propanoyl]amino]thiolane-3-carboxylic acid
CID 125148794
4-methoxy-1-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 22111951
2-[2-(4-bromophenyl)propanoylamino]acetic acid
CID 120513559
1-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 118779854
(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
3-(pyridazine-4-carbonylamino)thiolane-3-carboxylic acid
CID 112555181
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531140
1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 63448970

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid (CID 120531444) is 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid is CC(C(=O)NC1(C(=O)O)CCSC1)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid?
The InChIKey is FARLMSUCODEWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-9(10-2-4-11(15)5-3-10)12(17)16-14(13(18)19)6-7-20-8-14/h2-5,9H,6-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid?
3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120531444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).