methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C23H28FNO4S — CID 69268391

IUPACmethyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1
InChIInChI=1S/C23H28FNO4S/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/h2,4-5,10-11,14,18-19,26H,3,6-9,12-13,15H2,1H3/t18-,19?/m0/s1
InChIKeyWJGBXMJBHDWVBY-OYKVQYDMSA-N
MW433.55 g/mol
LogP3.98
Rot. Bonds10

About methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 69268391) has the molecular formula C23H28FNO4S and a molecular weight of 433.55 g/mol. Its IUPAC name is methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID69268391
Molecular FormulaC23H28FNO4S
Molecular Weight433.55 g/mol
Exact Mass433.17
IUPAC Namemethyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1
InChIInChI=1S/C23H28FNO4S/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/h2,4-5,10-11,14,18-19,26H,3,6-9,12-13,15H2,1H3/t18-,19?/m0/s1
InChIKeyWJGBXMJBHDWVBY-OYKVQYDMSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 69268391) is methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1.
What is the InChIKey of methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is WJGBXMJBHDWVBY-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H28FNO4S/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/h2,4-5,10-11,14,18-19,26H,3,6-9,12-13,15H2,1H3/t18-,19?/m0/s1.
What are the key properties of methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 69268391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).