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

C22H25NO4S — CID 118896886

IUPAC5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
SMILESCCC#CCC(C)[C@H](O)C=C[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C22H25NO4S/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,3,7,10,14-15H2,1-2H3,(H,26,27)/t16?,17-,19+/m0/s1
InChIKeyLJBQBOYAUOOSLH-WFTITGEASA-N
MW399.51 g/mol
LogP3.15
Rot. Bonds6

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

5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid (PubChem CID 118896886) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
PubChem CID118896886
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
SMILESCCC#CCC(C)[C@H](O)C=C[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C22H25NO4S/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,3,7,10,14-15H2,1-2H3,(H,26,27)/t16?,17-,19+/m0/s1
InChIKeyLJBQBOYAUOOSLH-WFTITGEASA-N
XLogP3.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.15
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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Related Compounds

methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 160519082
methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 118896693
methyl 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 86297753
methyl 5-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 118897001
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
5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90451526
5-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
CID 118691795
5-[(Z)-3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylic acid
CID 86297958
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-ynoic acid
CID 118896915
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896774
methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896760
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118896701

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid (CID 118896886) is 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid is CCC#CCC(C)[C@H](O)C=C[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid?
The InChIKey is LJBQBOYAUOOSLH-WFTITGEASA-N. The full InChI is InChI=1S/C22H25NO4S/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,3,7,10,14-15H2,1-2H3,(H,26,27)/t16?,17-,19+/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118896886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).