5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

C24H31NO5S — CID 11855865

IUPAC5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-2-3-4-5-6-21(26)17-7-9-18(10-8-17)25-19(11-14-23(25)27)15-30-16-20-12-13-22(31-20)24(28)29/h7-10,12-13,19,21,26H,2-6,11,14-16H2,1H3,(H,28,29)/t19-,21?/m1/s1
InChIKeyOGLYLZSRSCUDKX-YMBRHYMPSA-N
MW445.58 g/mol
LogP5.16
Rot. Bonds12

About 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 11855865) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID11855865
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H31NO5S/c1-2-3-4-5-6-21(26)17-7-9-18(10-8-17)25-19(11-14-23(25)27)15-30-16-20-12-13-22(31-20)24(28)29/h7-10,12-13,19,21,26H,2-6,11,14-16H2,1H3,(H,28,29)/t19-,21?/m1/s1
InChIKeyOGLYLZSRSCUDKX-YMBRHYMPSA-N
XLogP5.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (CID 11855865) is 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is CCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is OGLYLZSRSCUDKX-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-2-3-4-5-6-21(26)17-7-9-18(10-8-17)25-19(11-14-23(25)27)15-30-16-20-12-13-22(31-20)24(28)29/h7-10,12-13,19,21,26H,2-6,11,14-16H2,1H3,(H,28,29)/t19-,21?/m1/s1.
What are the key properties of 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11855865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).