(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid

C9H12FNO4S2 — CID 167824353

IUPAC(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid
SMILESCc1cc(S(=O)(=O)N[C@H](CF)C(=O)O)c(C)s1
InChIInChI=1S/C9H12FNO4S2/c1-5-3-8(6(2)16-5)17(14,15)11-7(4-10)9(12)13/h3,7,11H,4H2,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyLWLQIMPSCLYXMS-SSDOTTSWSA-N
MW281.33 g/mol
LogP1.07
Rot. Bonds5

About (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid

(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid (PubChem CID 167824353) has the molecular formula C9H12FNO4S2 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid
PubChem CID167824353
Molecular FormulaC9H12FNO4S2
Molecular Weight281.33 g/mol
Exact Mass281.02
IUPAC Name(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid
SMILESCc1cc(S(=O)(=O)N[C@H](CF)C(=O)O)c(C)s1
InChIInChI=1S/C9H12FNO4S2/c1-5-3-8(6(2)16-5)17(14,15)11-7(4-10)9(12)13/h3,7,11H,4H2,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyLWLQIMPSCLYXMS-SSDOTTSWSA-N
XLogP1.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid (CID 167824353) is (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid is Cc1cc(S(=O)(=O)N[C@H](CF)C(=O)O)c(C)s1.
What is the InChIKey of (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid?
The InChIKey is LWLQIMPSCLYXMS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12FNO4S2/c1-5-3-8(6(2)16-5)17(14,15)11-7(4-10)9(12)13/h3,7,11H,4H2,1-2H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid?
(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-fluoropropanoic acid is sourced from PubChem (CID 167824353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).