2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid

C12H14FN3O4S2 — CID 146130660

IUPAC2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(CC(CNS(=O)(=O)c2sccc2F)C(=O)O)cn1
InChIInChI=1S/C12H14FN3O4S2/c1-16-7-8(5-14-16)4-9(11(17)18)6-15-22(19,20)12-10(13)2-3-21-12/h2-3,5,7,9,15H,4,6H2,1H3,(H,17,18)
InChIKeyCVNCALNWQLIHKO-UHFFFAOYSA-N
MW347.39 g/mol
LogP0.84
Rot. Bonds7

About 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid

2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid (PubChem CID 146130660) has the molecular formula C12H14FN3O4S2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
PubChem CID146130660
Molecular FormulaC12H14FN3O4S2
Molecular Weight347.39 g/mol
Exact Mass347.04
IUPAC Name2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(CC(CNS(=O)(=O)c2sccc2F)C(=O)O)cn1
InChIInChI=1S/C12H14FN3O4S2/c1-16-7-8(5-14-16)4-9(11(17)18)6-15-22(19,20)12-10(13)2-3-21-12/h2-3,5,7,9,15H,4,6H2,1H3,(H,17,18)
InChIKeyCVNCALNWQLIHKO-UHFFFAOYSA-N
XLogP0.84
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid (CID 146130660) is 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid is Cn1cc(CC(CNS(=O)(=O)c2sccc2F)C(=O)O)cn1.
What is the InChIKey of 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid?
The InChIKey is CVNCALNWQLIHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4S2/c1-16-7-8(5-14-16)4-9(11(17)18)6-15-22(19,20)12-10(13)2-3-21-12/h2-3,5,7,9,15H,4,6H2,1H3,(H,17,18).
What are the key properties of 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid?
2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid has a molecular weight of 347.39 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorothiophen-2-yl)sulfonylamino]methyl]-3-(1-methylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 146130660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).