5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C22H24ClNO4S — CID 57403612

IUPAC5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1
InChIInChI=1S/C22H24ClNO4S/c23-16-4-1-3-15(13-16)14-18(25)8-6-17-7-11-21(26)24(17)12-2-5-19-9-10-20(29-19)22(27)28/h1,3-4,6,8-10,13,17-18,25H,2,5,7,11-12,14H2,(H,27,28)/b8-6+/t17-,18+/m0/s1
InChIKeyFISCKHIBKSXUOC-JFDVKVQISA-N
MW433.96 g/mol
LogP4.18
Rot. Bonds9

About 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 57403612) has the molecular formula C22H24ClNO4S and a molecular weight of 433.96 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID57403612
Molecular FormulaC22H24ClNO4S
Molecular Weight433.96 g/mol
Exact Mass433.11
IUPAC Name5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1
InChIInChI=1S/C22H24ClNO4S/c23-16-4-1-3-15(13-16)14-18(25)8-6-17-7-11-21(26)24(17)12-2-5-19-9-10-20(29-19)22(27)28/h1,3-4,6,8-10,13,17-18,25H,2,5,7,11-12,14H2,(H,27,28)/b8-6+/t17-,18+/m0/s1
InChIKeyFISCKHIBKSXUOC-JFDVKVQISA-N
XLogP4.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 57403612) is 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1.
What is the InChIKey of 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is FISCKHIBKSXUOC-JFDVKVQISA-N. The full InChI is InChI=1S/C22H24ClNO4S/c23-16-4-1-3-15(13-16)14-18(25)8-6-17-7-11-21(26)24(17)12-2-5-19-9-10-20(29-19)22(27)28/h1,3-4,6,8-10,13,17-18,25H,2,5,7,11-12,14H2,(H,27,28)/b8-6+/t17-,18+/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 433.96 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57403612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).