(2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid

C12H12FNO4S2 — CID 166224465

IUPAC(2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid
SMILESCc1c(S(=O)(=O)N[C@@H](C)C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C12H12FNO4S2/c1-6-10-8(13)4-3-5-9(10)19-12(6)20(17,18)14-7(2)11(15)16/h3-5,7,14H,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyRQMSNSBMCMENRI-ZETCQYMHSA-N
MW317.36 g/mol
LogP2.10
Rot. Bonds4

About (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid

(2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid (PubChem CID 166224465) has the molecular formula C12H12FNO4S2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid
PubChem CID166224465
Molecular FormulaC12H12FNO4S2
Molecular Weight317.36 g/mol
Exact Mass317.02
IUPAC Name(2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid
SMILESCc1c(S(=O)(=O)N[C@@H](C)C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C12H12FNO4S2/c1-6-10-8(13)4-3-5-9(10)19-12(6)20(17,18)14-7(2)11(15)16/h3-5,7,14H,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyRQMSNSBMCMENRI-ZETCQYMHSA-N
XLogP2.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid (CID 166224465) is (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid is Cc1c(S(=O)(=O)N[C@@H](C)C(=O)O)sc2cccc(F)c12.
What is the InChIKey of (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid?
The InChIKey is RQMSNSBMCMENRI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12FNO4S2/c1-6-10-8(13)4-3-5-9(10)19-12(6)20(17,18)14-7(2)11(15)16/h3-5,7,14H,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid?
(2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 166224465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).