sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate

C15H12F2NNaO2S — CID 23710771

IUPACsodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate
SMILESNC(C/C=C(\c1ccsc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIInChI=1S/C15H13F2NO2S.Na/c16-10-1-2-12(13(17)7-10)11(9-5-6-21-8-9)3-4-14(18)15(19)20;/h1-3,5-8,14H,4,18H2,(H,19,20);/q;+1/p-1/b11-3+;
InChIKeyWEPXGJOEDSBVKK-KODGKZAJSA-M
MW331.32 g/mol
LogP-1.07
Rot. Bonds5

About sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate

sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate (PubChem CID 23710771) has the molecular formula C15H12F2NNaO2S and a molecular weight of 331.32 g/mol. Its IUPAC name is sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate.

Molecular Properties

Compound Namesodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate
PubChem CID23710771
Molecular FormulaC15H12F2NNaO2S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Namesodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate
SMILESNC(C/C=C(\c1ccsc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIInChI=1S/C15H13F2NO2S.Na/c16-10-1-2-12(13(17)7-10)11(9-5-6-21-8-9)3-4-14(18)15(19)20;/h1-3,5-8,14H,4,18H2,(H,19,20);/q;+1/p-1/b11-3+;
InChIKeyWEPXGJOEDSBVKK-KODGKZAJSA-M
XLogP-1.07
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (E)-2-amino-5-(4-propan-2-ylphenyl)-5-thiophen-3-ylpent-4-enoate
CID 44278014
(R)-2-amino-3-(diphenyl(thiophen-2-yl)methylthio)propanoic acid
CID 53326599
(Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 9926649
(E)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 15485242
2-Amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 53904377
Methyl 2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate
CID 54308600
methyl (E)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate
CID 140410226
2-Amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid;ethane
CID 170770137
2-Amino-4-[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfanylbutanoic acid
CID 170770138
(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid
CID 174247068
Sodium; (Z)-2-amino-5-(2,4-difluoro-phenyl)-5-thiophen-3-yl-pent-4-enoate
CID 18691441
(E)-2-amino-5-(4-propan-2-ylphenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 44278015

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate?
The IUPAC name of sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate (CID 23710771) is sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate.
What is the SMILES notation for sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate?
The canonical SMILES for sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate is NC(C/C=C(\c1ccsc1)c1ccc(F)cc1F)C(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate?
The InChIKey is WEPXGJOEDSBVKK-KODGKZAJSA-M. The full InChI is InChI=1S/C15H13F2NO2S.Na/c16-10-1-2-12(13(17)7-10)11(9-5-6-21-8-9)3-4-14(18)15(19)20;/h1-3,5-8,14H,4,18H2,(H,19,20);/q;+1/p-1/b11-3+;.
What are the key properties of sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate?
sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate has a molecular weight of 331.32 g/mol, XLogP of -1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-amino-5-(2,4-difluorophenyl)-5-thiophen-3-ylpent-4-enoate is sourced from PubChem (CID 23710771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).