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

C23H30ClNO4S — CID 24783760

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 Name: 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
• PubChem CID: 24783760
• Molecular Formula: C23H30ClNO4S
• Molecular Weight: 452.02 g/mol
• Exact Mass: 451.16
• IUPAC Name: 5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
• SMILES: CCCCCC(O)c1ccc(N2CC[C@H](Cl)[C@H]2COCc2ccc(C(=O)O)s2)cc1
• InChI: 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
• InChIKey: NYQFAKKHOOHOPV-MCOCGALXSA-N
• XLogP: 5.46
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.02
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

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).