5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C24H29NO5S — CID 90693102

IUPAC5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCOCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C24H29NO5S/c1-30-16-18-5-2-4-17(14-18)15-20(26)9-7-19-8-12-23(27)25(19)13-3-6-21-10-11-22(31-21)24(28)29/h2,4-5,7,9-11,14,19-20,26H,3,6,8,12-13,15-16H2,1H3,(H,28,29)/t19-,20+/m0/s1
InChIKeyPYPAXGAKDDQMHI-VQTJNVASSA-N
MW443.57 g/mol
LogP3.68
Rot. Bonds11

About 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 90693102) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID90693102
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCOCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C24H29NO5S/c1-30-16-18-5-2-4-17(14-18)15-20(26)9-7-19-8-12-23(27)25(19)13-3-6-21-10-11-22(31-21)24(28)29/h2,4-5,7,9-11,14,19-20,26H,3,6,8,12-13,15-16H2,1H3,(H,28,29)/t19-,20+/m0/s1
InChIKeyPYPAXGAKDDQMHI-VQTJNVASSA-N
XLogP3.68
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 90693102) is 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is COCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is PYPAXGAKDDQMHI-VQTJNVASSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-30-16-18-5-2-4-17(14-18)15-20(26)9-7-19-8-12-23(27)25(19)13-3-6-21-10-11-22(31-21)24(28)29/h2,4-5,7,9-11,14,19-20,26H,3,6,8,12-13,15-16H2,1H3,(H,28,29)/t19-,20+/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90693102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).