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

C22H27NO5S — CID 11855594

IUPAC5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C22H27NO5S/c1-2-3-4-19(24)15-5-7-16(8-6-15)23-17(9-12-21(23)25)13-28-14-18-10-11-20(29-18)22(26)27/h5-8,10-11,17,19,24H,2-4,9,12-14H2,1H3,(H,26,27)/t17-,19?/m1/s1
InChIKeyLFGZMZXZOVNLKZ-DUSLRRAJSA-N
MW417.53 g/mol
LogP4.38
Rot. Bonds10

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

5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 11855594) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID11855594
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C22H27NO5S/c1-2-3-4-19(24)15-5-7-16(8-6-15)23-17(9-12-21(23)25)13-28-14-18-10-11-20(29-18)22(26)27/h5-8,10-11,17,19,24H,2-4,9,12-14H2,1H3,(H,26,27)/t17-,19?/m1/s1
InChIKeyLFGZMZXZOVNLKZ-DUSLRRAJSA-N
XLogP4.38
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (CID 11855594) is 5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is CCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is LFGZMZXZOVNLKZ-DUSLRRAJSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-2-3-4-19(24)15-5-7-16(8-6-15)23-17(9-12-21(23)25)13-28-14-18-10-11-20(29-18)22(26)27/h5-8,10-11,17,19,24H,2-4,9,12-14H2,1H3,(H,26,27)/t17-,19?/m1/s1.
What are the key properties of 5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[(2R)-1-[4-(1-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 417.53 g/mol, XLogP of 4.38, 10 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-hydroxypentyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11855594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).