methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate

C25H31NO4S — CID 76650551

IUPACmethyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(N2C(=O)CCC2C=CCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C25H31NO4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)26-19(14-17-24(26)28)7-6-8-21-15-16-23(31-21)25(29)30-2/h6-7,10-13,15-16,19,22,27H,3-5,8-9,14,17H2,1-2H3
InChIKeyVRRFFLMGMVVCFE-UHFFFAOYSA-N
MW441.59 g/mol
LogP5.44
Rot. Bonds10

About methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate

methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate (PubChem CID 76650551) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate
PubChem CID76650551
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Namemethyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(N2C(=O)CCC2C=CCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C25H31NO4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)26-19(14-17-24(26)28)7-6-8-21-15-16-23(31-21)25(29)30-2/h6-7,10-13,15-16,19,22,27H,3-5,8-9,14,17H2,1-2H3
InChIKeyVRRFFLMGMVVCFE-UHFFFAOYSA-N
XLogP5.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate (CID 76650551) is methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate is CCCCCC(O)c1ccc(N2C(=O)CCC2C=CCc2ccc(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate?
The InChIKey is VRRFFLMGMVVCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)26-19(14-17-24(26)28)7-6-8-21-15-16-23(31-21)25(29)30-2/h6-7,10-13,15-16,19,22,27H,3-5,8-9,14,17H2,1-2H3.
What are the key properties of methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate?
methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate has a molecular weight of 441.59 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 76650551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).