disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate

C21H17F2N3Na2O5S — CID 140935781

IUPACdisodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCc1cc([O-])c(NC(=O)N[C@@H](CC(=O)[O-])c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C.[Na+].[Na+]
InChIInChI=1S/C21H19F2N3O5S.2Na/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);;/q;2*+1/p-2/t15-;;/m0../s1
InChIKeyPLIUJHLZCJQFOY-CKUXDGONSA-L
MW507.43 g/mol
LogP-4.22
Rot. Bonds6

About disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate

disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 140935781) has the molecular formula C21H17F2N3Na2O5S and a molecular weight of 507.43 g/mol. Its IUPAC name is disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namedisodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
PubChem CID140935781
Molecular FormulaC21H17F2N3Na2O5S
Molecular Weight507.43 g/mol
Exact Mass507.07
IUPAC Namedisodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCc1cc([O-])c(NC(=O)N[C@@H](CC(=O)[O-])c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C.[Na+].[Na+]
InChIInChI=1S/C21H19F2N3O5S.2Na/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);;/q;2*+1/p-2/t15-;;/m0../s1
InChIKeyPLIUJHLZCJQFOY-CKUXDGONSA-L
XLogP-4.22
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 5-4.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

disodium;(3S)-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2,6-dimethylphenyl)-4-fluorophenyl]propanoate
CID 140935370
disodium;(3S)-3-[3-(2,4-difluorophenyl)-4-methylphenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935618
ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935657
tert-butyl 3-[4-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 175005296
(3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid
CID 135365793
(3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365940
3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365943
ethyl (3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)carbamoylamino]propanoate
CID 140935864
ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate
CID 175563080
3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366607
3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366565
(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366498

Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The IUPAC name of disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 140935781) is disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate.
What is the SMILES notation for disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The canonical SMILES for disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate is Cc1cc([O-])c(NC(=O)N[C@@H](CC(=O)[O-])c2cc(-c3ccc(F)cc3F)cs2)c(=O)n1C.[Na+].[Na+].
What is the InChIKey of disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The InChIKey is PLIUJHLZCJQFOY-CKUXDGONSA-L. The full InChI is InChI=1S/C21H19F2N3O5S.2Na/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);;/q;2*+1/p-2/t15-;;/m0../s1.
What are the key properties of disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 507.43 g/mol, XLogP of -4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(1,6-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 140935781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).