4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid

C23H21NO4S — CID 10294834

IUPAC4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C23H21NO4S/c1-24-20(25)13-17(14-5-3-2-4-6-14)21(24)22(26)19-12-11-18(29-19)15-7-9-16(10-8-15)23(27)28/h2-12,17,21-22,26H,13H2,1H3,(H,27,28)/t17-,21-,22-/m1/s1
InChIKeyWVMQCVFCMJDEPO-ZPMCFJSWSA-N
MW407.49 g/mol
LogP4.16
Rot. Bonds5

About 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid

4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid (PubChem CID 10294834) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid
PubChem CID10294834
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C23H21NO4S/c1-24-20(25)13-17(14-5-3-2-4-6-14)21(24)22(26)19-12-11-18(29-19)15-7-9-16(10-8-15)23(27)28/h2-12,17,21-22,26H,13H2,1H3,(H,27,28)/t17-,21-,22-/m1/s1
InChIKeyWVMQCVFCMJDEPO-ZPMCFJSWSA-N
XLogP4.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid (CID 10294834) is 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid?
The InChIKey is WVMQCVFCMJDEPO-ZPMCFJSWSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-24-20(25)13-17(14-5-3-2-4-6-14)21(24)22(26)19-12-11-18(29-19)15-7-9-16(10-8-15)23(27)28/h2-12,17,21-22,26H,13H2,1H3,(H,27,28)/t17-,21-,22-/m1/s1.
What are the key properties of 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid?
4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 407.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 10294834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).