5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

C23H30ClNO4S — CID 24783760

IUPAC5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2CC[C@H](Cl)[C@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C23H30ClNO4S/c1-2-3-4-5-21(26)16-6-8-17(9-7-16)25-13-12-19(24)20(25)15-29-14-18-10-11-22(30-18)23(27)28/h6-11,19-21,26H,2-5,12-15H2,1H3,(H,27,28)/t19-,20+,21?/m0/s1
InChIKeyNYQFAKKHOOHOPV-MCOCGALXSA-N
MW452.02 g/mol
LogP5.46
Rot. Bonds11

About 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 24783760) has the molecular formula C23H30ClNO4S and a molecular weight of 452.02 g/mol. Its IUPAC name is 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID24783760
Molecular FormulaC23H30ClNO4S
Molecular Weight452.02 g/mol
Exact Mass451.16
IUPAC Name5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2CC[C@H](Cl)[C@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C23H30ClNO4S/c1-2-3-4-5-21(26)16-6-8-17(9-7-16)25-13-12-19(24)20(25)15-29-14-18-10-11-22(30-18)23(27)28/h6-11,19-21,26H,2-5,12-15H2,1H3,(H,27,28)/t19-,20+,21?/m0/s1
InChIKeyNYQFAKKHOOHOPV-MCOCGALXSA-N
XLogP5.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.46
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (CID 24783760) is 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(N2CC[C@H](Cl)[C@H]2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is NYQFAKKHOOHOPV-MCOCGALXSA-N. The full InChI is InChI=1S/C23H30ClNO4S/c1-2-3-4-5-21(26)16-6-8-17(9-7-16)25-13-12-19(24)20(25)15-29-14-18-10-11-22(30-18)23(27)28/h6-11,19-21,26H,2-5,12-15H2,1H3,(H,27,28)/t19-,20+,21?/m0/s1.
What are the key properties of 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 452.02 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24783760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).