(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide

C26H28N4O2S2 — CID 42170283

IUPAC(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide
SMILESCN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccccc1O
InChIInChI=1S/C26H28N4O2S2/c1-28-12-11-27-26(28)34-21-14-22(30(17-21)15-19-8-3-5-9-23(19)31)25(32)29(2)16-20-13-18-7-4-6-10-24(18)33-20/h3-13,21-22,31H,14-17H2,1-2H3/t21-,22+/m1/s1
InChIKeySFHPNLRSHFZNLJ-YADHBBJMSA-N
MW492.67 g/mol
LogP4.73
Rot. Bonds7

About (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 42170283) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide
PubChem CID42170283
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC Name(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide
SMILESCN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccccc1O
InChIInChI=1S/C26H28N4O2S2/c1-28-12-11-27-26(28)34-21-14-22(30(17-21)15-19-8-3-5-9-23(19)31)25(32)29(2)16-20-13-18-7-4-6-10-24(18)33-20/h3-13,21-22,31H,14-17H2,1-2H3/t21-,22+/m1/s1
InChIKeySFHPNLRSHFZNLJ-YADHBBJMSA-N
XLogP4.73
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4R)-N-(1-benzothien-2-ylmethyl)-1-(4-fluorobenzyl)-N-methyl-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolinamide
CID 42170279
4-(4-Hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 124014581

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide (CID 42170283) is (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide is CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccccc1O.
What is the InChIKey of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is SFHPNLRSHFZNLJ-YADHBBJMSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-28-12-11-27-26(28)34-21-14-22(30(17-21)15-19-8-3-5-9-23(19)31)25(32)29(2)16-20-13-18-7-4-6-10-24(18)33-20/h3-13,21-22,31H,14-17H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 492.67 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42170283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).