2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid

C14H18N2O3S — CID 103063941

IUPAC2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccccc1C(=O)O)NC1CCSC1
InChIInChI=1S/C14H18N2O3S/c17-13(18)12-4-2-1-3-10(12)5-7-15-14(19)16-11-6-8-20-9-11/h1-4,11H,5-9H2,(H,17,18)(H2,15,16,19)
InChIKeyASFRARWGFXSTHW-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.73
Rot. Bonds5

About 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid

2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid (PubChem CID 103063941) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid
PubChem CID103063941
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccccc1C(=O)O)NC1CCSC1
InChIInChI=1S/C14H18N2O3S/c17-13(18)12-4-2-1-3-10(12)5-7-15-14(19)16-11-6-8-20-9-11/h1-4,11H,5-9H2,(H,17,18)(H2,15,16,19)
InChIKeyASFRARWGFXSTHW-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid?
The IUPAC name of 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid (CID 103063941) is 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid is O=C(NCCc1ccccc1C(=O)O)NC1CCSC1.
What is the InChIKey of 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid?
The InChIKey is ASFRARWGFXSTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(18)12-4-2-1-3-10(12)5-7-15-14(19)16-11-6-8-20-9-11/h1-4,11H,5-9H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid?
2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiolan-3-ylcarbamoylamino)ethyl]benzoic acid is sourced from PubChem (CID 103063941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).