3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C20H17F2N3O5S — CID 135366607

IUPAC3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)NC(CC(=O)O)c2ccc(-c3cc(F)ccc3F)s2)c1=O
InChIInChI=1S/C20H17F2N3O5S/c1-25-7-6-14(26)18(19(25)29)24-20(30)23-13(9-17(27)28)16-5-4-15(31-16)11-8-10(21)2-3-12(11)22/h2-8,13,26H,9H2,1H3,(H,27,28)(H2,23,24,30)
InChIKeyTYUZHKQSDAPHAS-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.44
Rot. Bonds6

About 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135366607) has the molecular formula C20H17F2N3O5S and a molecular weight of 449.44 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135366607
Molecular FormulaC20H17F2N3O5S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)NC(CC(=O)O)c2ccc(-c3cc(F)ccc3F)s2)c1=O
InChIInChI=1S/C20H17F2N3O5S/c1-25-7-6-14(26)18(19(25)29)24-20(30)23-13(9-17(27)28)16-5-4-15(31-16)11-8-10(21)2-3-12(11)22/h2-8,13,26H,9H2,1H3,(H,27,28)(H2,23,24,30)
InChIKeyTYUZHKQSDAPHAS-UHFFFAOYSA-N
XLogP3.44
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135366607) is 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cn1ccc(O)c(NC(=O)NC(CC(=O)O)c2ccc(-c3cc(F)ccc3F)s2)c1=O.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is TYUZHKQSDAPHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O5S/c1-25-7-6-14(26)18(19(25)29)24-20(30)23-13(9-17(27)28)16-5-4-15(31-16)11-8-10(21)2-3-12(11)22/h2-8,13,26H,9H2,1H3,(H,27,28)(H2,23,24,30).
What are the key properties of 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 449.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135366607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).