2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid

C13H17NO4S — CID 66443081

IUPAC2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CCc1ccco1
InChIInChI=1S/C13H17NO4S/c15-12(4-3-11-2-1-6-18-11)14-5-7-19-9-10(14)8-13(16)17/h1-2,6,10H,3-5,7-9H2,(H,16,17)
InChIKeyOQWIIYURGNNSLG-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.63
Rot. Bonds5

About 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443081) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443081
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CCc1ccco1
InChIInChI=1S/C13H17NO4S/c15-12(4-3-11-2-1-6-18-11)14-5-7-19-9-10(14)8-13(16)17/h1-2,6,10H,3-5,7-9H2,(H,16,17)
InChIKeyOQWIIYURGNNSLG-UHFFFAOYSA-N
XLogP1.63
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210279
2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 120520746
3-(furan-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030540
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
1-[2-(bromomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80659467
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210624
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-[(3R)-4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 97233991
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80505042
2-[4-[2-[(2-phenylacetyl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210083

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid (CID 66443081) is 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)CCc1ccco1.
What is the InChIKey of 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is OQWIIYURGNNSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-12(4-3-11-2-1-6-18-11)14-5-7-19-9-10(14)8-13(16)17/h1-2,6,10H,3-5,7-9H2,(H,16,17).
What are the key properties of 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).