5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid

C22H25NO4S2 — CID 57396659

IUPAC5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C22H25NO4S2/c1-15-3-2-4-16(13-15)14-18(24)7-5-17-6-9-20(25)23(17)11-12-28-21-10-8-19(29-21)22(26)27/h2-5,7-8,10,13,17-18,24H,6,9,11-12,14H2,1H3,(H,26,27)/b7-5+/t17-,18+/m0/s1
InChIKeyWPYAKNLHOYCWAN-AAXUHFPESA-N
MW431.58 g/mol
LogP4.00
Rot. Bonds9

About 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid

5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 57396659) has the molecular formula C22H25NO4S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid
PubChem CID57396659
Molecular FormulaC22H25NO4S2
Molecular Weight431.58 g/mol
Exact Mass431.12
IUPAC Name5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C22H25NO4S2/c1-15-3-2-4-16(13-15)14-18(24)7-5-17-6-9-20(25)23(17)11-12-28-21-10-8-19(29-21)22(26)27/h2-5,7-8,10,13,17-18,24H,6,9,11-12,14H2,1H3,(H,26,27)/b7-5+/t17-,18+/m0/s1
InChIKeyWPYAKNLHOYCWAN-AAXUHFPESA-N
XLogP4.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.00
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-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid (CID 57396659) is 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid is Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is WPYAKNLHOYCWAN-AAXUHFPESA-N. The full InChI is InChI=1S/C22H25NO4S2/c1-15-3-2-4-16(13-15)14-18(24)7-5-17-6-9-20(25)23(17)11-12-28-21-10-8-19(29-21)22(26)27/h2-5,7-8,10,13,17-18,24H,6,9,11-12,14H2,1H3,(H,26,27)/b7-5+/t17-,18+/m0/s1.
What are the key properties of 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid?
5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 431.58 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57396659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).