7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

C24H29F2NO4S — CID 67318774

IUPAC7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=C[C@@H](O)C(F)(F)c1cc2ccccc2s1
InChIInChI=1S/C24H29F2NO4S/c25-24(26,21-16-17-8-4-5-10-19(17)32-21)20(28)14-13-18-9-7-11-22(29)27(18)15-6-2-1-3-12-23(30)31/h4-5,8,10,13-14,16,18,20,28H,1-3,6-7,9,11-12,15H2,(H,30,31)/t18-,20-/m1/s1
InChIKeyPTOSDIVFVLCYIY-UYAOXDASSA-N
MW465.56 g/mol
LogP5.33
Rot. Bonds11

About 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 67318774) has the molecular formula C24H29F2NO4S and a molecular weight of 465.56 g/mol. Its IUPAC name is 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID67318774
Molecular FormulaC24H29F2NO4S
Molecular Weight465.56 g/mol
Exact Mass465.18
IUPAC Name7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=C[C@@H](O)C(F)(F)c1cc2ccccc2s1
InChIInChI=1S/C24H29F2NO4S/c25-24(26,21-16-17-8-4-5-10-19(17)32-21)20(28)14-13-18-9-7-11-22(29)27(18)15-6-2-1-3-12-23(30)31/h4-5,8,10,13-14,16,18,20,28H,1-3,6-7,9,11-12,15H2,(H,30,31)/t18-,20-/m1/s1
InChIKeyPTOSDIVFVLCYIY-UYAOXDASSA-N
XLogP5.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 67318774) is 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC[C@@H]1C=C[C@@H](O)C(F)(F)c1cc2ccccc2s1.
What is the InChIKey of 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is PTOSDIVFVLCYIY-UYAOXDASSA-N. The full InChI is InChI=1S/C24H29F2NO4S/c25-24(26,21-16-17-8-4-5-10-19(17)32-21)20(28)14-13-18-9-7-11-22(29)27(18)15-6-2-1-3-12-23(30)31/h4-5,8,10,13-14,16,18,20,28H,1-3,6-7,9,11-12,15H2,(H,30,31)/t18-,20-/m1/s1.
What are the key properties of 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 465.56 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 67318774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).