5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid

C92H112F5N5O15S4 — CID 160923762

IUPAC5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(F)(F)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1C(F)(F)F.CCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ncc(C(=O)O)s2)cc1.CCCCCC(O)c1cccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C24H28F3NO4S.C23H27F2NO3S.C23H29NO4S.C22H28N2O4S/c1-2-3-4-8-20(29)18-11-9-16(13-19(18)24(25,26)27)28-15(14-22(28)30)6-5-7-17-10-12-21(33-17)23(31)32;1-2-3-4-14-23(24,25)16-8-10-17(11-9-16)26-18(15-21(26)27)6-5-7-19-12-13-20(30-19)22(28)29;1-2-3-4-11-20(25)16-7-5-8-17(14-16)24-18(15-22(24)26)9-6-10-19-12-13-21(29-19)23(27)28;1-2-3-4-7-18(25)15-9-11-16(12-10-15)24-17(13-21(24)26)6-5-8-20-23-14-19(29-20)22(27)28/h9-13,15,20,29H,2-8,14H2,1H3,(H,31,32);8-13,18H,2-7,14-15H2,1H3,(H,28,29);5,7-8,12-14,18,20,25H,2-4,6,9-11,15H2,1H3,(H,27,28);9-12,14,17-18,25H,2-8,13H2,1H3,(H,27,28)/t15-,20?;18-;18-,20?;17-,18?/m0000/s1
InChIKeySSJJWWYVMYEFKZ-NMCQHMOGSA-N
MW1751.19 g/mol
LogP22.23
Rot. Bonds44

About 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 160923762) has the molecular formula C92H112F5N5O15S4 and a molecular weight of 1751.19 g/mol. Its IUPAC name is 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid
PubChem CID160923762
Molecular FormulaC92H112F5N5O15S4
Molecular Weight1751.19 g/mol
Exact Mass1749.70
IUPAC Name5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(F)(F)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1C(F)(F)F.CCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ncc(C(=O)O)s2)cc1.CCCCCC(O)c1cccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C24H28F3NO4S.C23H27F2NO3S.C23H29NO4S.C22H28N2O4S/c1-2-3-4-8-20(29)18-11-9-16(13-19(18)24(25,26)27)28-15(14-22(28)30)6-5-7-17-10-12-21(33-17)23(31)32;1-2-3-4-14-23(24,25)16-8-10-17(11-9-16)26-18(15-21(26)27)6-5-7-19-12-13-20(30-19)22(28)29;1-2-3-4-11-20(25)16-7-5-8-17(14-16)24-18(15-22(24)26)9-6-10-19-12-13-21(29-19)23(27)28;1-2-3-4-7-18(25)15-9-11-16(12-10-15)24-17(13-21(24)26)6-5-8-20-23-14-19(29-20)22(27)28/h9-13,15,20,29H,2-8,14H2,1H3,(H,31,32);8-13,18H,2-7,14-15H2,1H3,(H,28,29);5,7-8,12-14,18,20,25H,2-4,6,9-11,15H2,1H3,(H,27,28);9-12,14,17-18,25H,2-8,13H2,1H3,(H,27,28)/t15-,20?;18-;18-,20?;17-,18?/m0000/s1
InChIKeySSJJWWYVMYEFKZ-NMCQHMOGSA-N
XLogP22.23
TPSA304.02 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001751.19
LogP ≤ 522.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid (CID 160923762) is 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid is CCCCCC(F)(F)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)cc1C(F)(F)F.CCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ncc(C(=O)O)s2)cc1.CCCCCC(O)c1cccc(N2C(=O)C[C@@H]2CCCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is SSJJWWYVMYEFKZ-NMCQHMOGSA-N. The full InChI is InChI=1S/C24H28F3NO4S.C23H27F2NO3S.C23H29NO4S.C22H28N2O4S/c1-2-3-4-8-20(29)18-11-9-16(13-19(18)24(25,26)27)28-15(14-22(28)30)6-5-7-17-10-12-21(33-17)23(31)32;1-2-3-4-14-23(24,25)16-8-10-17(11-9-16)26-18(15-21(26)27)6-5-7-19-12-13-20(30-19)22(28)29;1-2-3-4-11-20(25)16-7-5-8-17(14-16)24-18(15-22(24)26)9-6-10-19-12-13-21(29-19)23(27)28;1-2-3-4-7-18(25)15-9-11-16(12-10-15)24-17(13-21(24)26)6-5-8-20-23-14-19(29-20)22(27)28/h9-13,15,20,29H,2-8,14H2,1H3,(H,31,32);8-13,18H,2-7,14-15H2,1H3,(H,28,29);5,7-8,12-14,18,20,25H,2-4,6,9-11,15H2,1H3,(H,27,28);9-12,14,17-18,25H,2-8,13H2,1H3,(H,27,28)/t15-,20?;18-;18-,20?;17-,18?/m0000/s1.
What are the key properties of 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 1751.19 g/mol, XLogP of 22.23, 44 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 160923762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).