methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C23H24FNO4S — CID 69271540

IUPACmethyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CCC2/C=C/C(=O)Cc2cccc(F)c2)s1
InChIInChI=1S/C23H24FNO4S/c1-29-23(28)21-11-10-20(30-21)6-3-13-25-18(8-12-22(25)27)7-9-19(26)15-16-4-2-5-17(24)14-16/h2,4-5,7,9-11,14,18H,3,6,8,12-13,15H2,1H3/b9-7+
InChIKeyIPZKLECZSIHAFM-VQHVLOKHSA-N
MW429.51 g/mol
LogP3.97
Rot. Bonds9

About methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 69271540) has the molecular formula C23H24FNO4S and a molecular weight of 429.51 g/mol. Its IUPAC name is methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID69271540
Molecular FormulaC23H24FNO4S
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Namemethyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CCC2/C=C/C(=O)Cc2cccc(F)c2)s1
InChIInChI=1S/C23H24FNO4S/c1-29-23(28)21-11-10-20(30-21)6-3-13-25-18(8-12-22(25)27)7-9-19(26)15-16-4-2-5-17(24)14-16/h2,4-5,7,9-11,14,18H,3,6,8,12-13,15H2,1H3/b9-7+
InChIKeyIPZKLECZSIHAFM-VQHVLOKHSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 69271540) is methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)CCC2/C=C/C(=O)Cc2cccc(F)c2)s1.
What is the InChIKey of methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is IPZKLECZSIHAFM-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H24FNO4S/c1-29-23(28)21-11-10-20(30-21)6-3-13-25-18(8-12-22(25)27)7-9-19(26)15-16-4-2-5-17(24)14-16/h2,4-5,7,9-11,14,18H,3,6,8,12-13,15H2,1H3/b9-7+.
What are the key properties of methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 429.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2-[(E)-4-(3-fluorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 69271540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).