7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

C22H33NO4S — CID 71121740

IUPAC7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCCc1ccsc1CC(O)/C=C/[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H33NO4S/c1-2-17-13-15-28-20(17)16-19(24)12-11-18-8-7-9-21(25)23(18)14-6-4-3-5-10-22(26)27/h11-13,15,18-19,24H,2-10,14,16H2,1H3,(H,26,27)/b12-11+/t18-,19?/m1/s1
InChIKeyBYQCYNBESGUSEU-HRYKLGGKSA-N
MW407.58 g/mol
LogP4.19
Rot. Bonds12

About 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 71121740) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID71121740
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCCc1ccsc1CC(O)/C=C/[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H33NO4S/c1-2-17-13-15-28-20(17)16-19(24)12-11-18-8-7-9-21(25)23(18)14-6-4-3-5-10-22(26)27/h11-13,15,18-19,24H,2-10,14,16H2,1H3,(H,26,27)/b12-11+/t18-,19?/m1/s1
InChIKeyBYQCYNBESGUSEU-HRYKLGGKSA-N
XLogP4.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.19
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-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 71121740) is 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is CCc1ccsc1CC(O)/C=C/[C@H]1CCCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is BYQCYNBESGUSEU-HRYKLGGKSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-2-17-13-15-28-20(17)16-19(24)12-11-18-8-7-9-21(25)23(18)14-6-4-3-5-10-22(26)27/h11-13,15,18-19,24H,2-10,14,16H2,1H3,(H,26,27)/b12-11+/t18-,19?/m1/s1.
What are the key properties of 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 407.58 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 71121740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).