5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

C22H28ClNO4S — CID 24812055

IUPAC5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCC(O)c1ccc(N2CCC(Cl)C2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C22H28ClNO4S/c1-2-3-4-20(25)15-5-7-16(8-6-15)24-12-11-18(23)19(24)14-28-13-17-9-10-21(29-17)22(26)27/h5-10,18-20,25H,2-4,11-14H2,1H3,(H,26,27)
InChIKeyHKAJQMBRMHFEDN-UHFFFAOYSA-N
MW437.99 g/mol
LogP5.07
Rot. Bonds10

About 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 24812055) has the molecular formula C22H28ClNO4S and a molecular weight of 437.99 g/mol. Its IUPAC name is 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID24812055
Molecular FormulaC22H28ClNO4S
Molecular Weight437.99 g/mol
Exact Mass437.14
IUPAC Name5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCC(O)c1ccc(N2CCC(Cl)C2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C22H28ClNO4S/c1-2-3-4-20(25)15-5-7-16(8-6-15)24-12-11-18(23)19(24)14-28-13-17-9-10-21(29-17)22(26)27/h5-10,18-20,25H,2-4,11-14H2,1H3,(H,26,27)
InChIKeyHKAJQMBRMHFEDN-UHFFFAOYSA-N
XLogP5.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.99
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24783760
5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 148785847
5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
CID 89328080
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 161217379
(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one
CID 71038756
5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 129084305
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 24811278
5-(propoxymethyl)thiophene-2-carboxylic acid
CID 63380315
3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid
CID 157269943
5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylic acid;methane
CID 159072984

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (CID 24812055) is 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is CCCCC(O)c1ccc(N2CCC(Cl)C2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is HKAJQMBRMHFEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO4S/c1-2-3-4-20(25)15-5-7-16(8-6-15)24-12-11-18(23)19(24)14-28-13-17-9-10-21(29-17)22(26)27/h5-10,18-20,25H,2-4,11-14H2,1H3,(H,26,27).
What are the key properties of 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 437.99 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24812055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).