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

C23H29NO4S — CID 86297958

IUPAC5-[(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
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1C/C=C\c1ccc(C(=O)O)s1
InChIInChI=1S/C23H29NO4S/c1-3-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28/h7,9-10,12-14,17-18,20,25H,3-4,8,11,15-16H2,1-2H3,(H,27,28)/b9-7-,13-10+/t17-,18-,20+/m0/s1
InChIKeyCRRJJBDCQRPUNE-LIRTUGRKSA-N
MW415.56 g/mol
LogP4.20
Rot. Bonds9

About 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

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 (PubChem CID 86297958) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID86297958
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name5-[(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
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1C/C=C\c1ccc(C(=O)O)s1
InChIInChI=1S/C23H29NO4S/c1-3-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28/h7,9-10,12-14,17-18,20,25H,3-4,8,11,15-16H2,1-2H3,(H,27,28)/b9-7-,13-10+/t17-,18-,20+/m0/s1
InChIKeyCRRJJBDCQRPUNE-LIRTUGRKSA-N
XLogP4.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.20
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 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-carboxylate
CID 86297754
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
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
7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118896991
(Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86297549
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-[(Z)-3-[(5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]pyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate
CID 129111488
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1C/C=C\c1ccc(C(=O)O)s1.
What is the InChIKey of 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?
The InChIKey is CRRJJBDCQRPUNE-LIRTUGRKSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-3-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28/h7,9-10,12-14,17-18,20,25H,3-4,8,11,15-16H2,1-2H3,(H,27,28)/b9-7-,13-10+/t17-,18-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 415.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86297958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).