5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C22H29NO4S — CID 90424980

IUPAC5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/C1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C22H29NO4S/c1-3-4-5-7-16(2)19(24)12-9-17-10-14-21(25)23(17)15-6-8-18-11-13-20(28-18)22(26)27/h9,11-13,16-17,19,24H,3,6-8,10,14-15H2,1-2H3,(H,26,27)/b12-9+/t16-,17?,19+/m0/s1
InChIKeyYITXTUJDWOPLOM-WTOUFMQFSA-N
MW403.54 g/mol
LogP3.73
Rot. Bonds9

About 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 90424980) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID90424980
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/C1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C22H29NO4S/c1-3-4-5-7-16(2)19(24)12-9-17-10-14-21(25)23(17)15-6-8-18-11-13-20(28-18)22(26)27/h9,11-13,16-17,19,24H,3,6-8,10,14-15H2,1-2H3,(H,26,27)/b12-9+/t16-,17?,19+/m0/s1
InChIKeyYITXTUJDWOPLOM-WTOUFMQFSA-N
XLogP3.73
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 90424980) is 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is CCC#CC[C@H](C)[C@H](O)/C=C/C1CCC(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is YITXTUJDWOPLOM-WTOUFMQFSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-3-4-5-7-16(2)19(24)12-9-17-10-14-21(25)23(17)15-6-8-18-11-13-20(28-18)22(26)27/h9,11-13,16-17,19,24H,3,6-8,10,14-15H2,1-2H3,(H,26,27)/b12-9+/t16-,17?,19+/m0/s1.
What are the key properties of 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 403.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90424980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).