3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C21H19F2N3O5S — CID 135365914

IUPAC3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cc(O)c(NC(=O)NC(CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C
InChIInChI=1S/C21H19F2N3O5S/c1-10-5-16(27)19(20(30)26(10)2)25-21(31)24-15(8-18(28)29)17-6-11(9-32-17)13-4-3-12(22)7-14(13)23/h3-7,9,15,27H,8H2,1-2H3,(H,28,29)(H2,24,25,31)
InChIKeyZGBRILUHNMANLK-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.74
Rot. Bonds6

About 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135365914) has the molecular formula C21H19F2N3O5S and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135365914
Molecular FormulaC21H19F2N3O5S
Molecular Weight463.46 g/mol
Exact Mass463.10
IUPAC Name3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cc(O)c(NC(=O)NC(CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C
InChIInChI=1S/C21H19F2N3O5S/c1-10-5-16(27)19(20(30)26(10)2)25-21(31)24-15(8-18(28)29)17-6-11(9-32-17)13-4-3-12(22)7-14(13)23/h3-7,9,15,27H,8H2,1-2H3,(H,28,29)(H2,24,25,31)
InChIKeyZGBRILUHNMANLK-UHFFFAOYSA-N
XLogP3.74
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 6-methyl-2-oxo-4-(4-phenyl-2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 24208944
Ethyl 6-(3-fluorophenyl)-4-methyl-2-oxo-3-(thiophen-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 45855117
(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 9808403
(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(4-fluorophenyl)propanoic acid
CID 9828456
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-3-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11511660
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11720249
(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 58674960
(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]propanoic acid
CID 66768162
(3S)-3-(3-fluorophenyl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768423
(3S)-3-(4-fluorophenyl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768807
(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 66768888
(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 66768970

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135365914) is 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cc1cc(O)c(NC(=O)NC(CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C.
What is the InChIKey of 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is ZGBRILUHNMANLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5S/c1-10-5-16(27)19(20(30)26(10)2)25-21(31)24-15(8-18(28)29)17-6-11(9-32-17)13-4-3-12(22)7-14(13)23/h3-7,9,15,27H,8H2,1-2H3,(H,28,29)(H2,24,25,31).
What are the key properties of 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 463.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135365914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).