[(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone

C25H26N2O2S — CID 68765037

IUPAC[(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone
SMILESO=C(C1CNC[C@H]1c1ccccc1-c1ccsc1)N1CCOC[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O2S/c28-25(27-11-12-29-16-24(27)18-6-2-1-3-7-18)23-15-26-14-22(23)21-9-5-4-8-20(21)19-10-13-30-17-19/h1-10,13,17,22-24,26H,11-12,14-16H2/t22-,23?,24+/m0/s1
InChIKeyDURUVQMPHIOJHI-LIDAZEJRSA-N
MW418.56 g/mol
LogP4.32
Rot. Bonds4

About [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone

[(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone (PubChem CID 68765037) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone
PubChem CID68765037
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name[(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone
SMILESO=C(C1CNC[C@H]1c1ccccc1-c1ccsc1)N1CCOC[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O2S/c28-25(27-11-12-29-16-24(27)18-6-2-1-3-7-18)23-15-26-14-22(23)21-9-5-4-8-20(21)19-10-13-30-17-19/h1-10,13,17,22-24,26H,11-12,14-16H2/t22-,23?,24+/m0/s1
InChIKeyDURUVQMPHIOJHI-LIDAZEJRSA-N
XLogP4.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone (CID 68765037) is [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone is O=C(C1CNC[C@H]1c1ccccc1-c1ccsc1)N1CCOC[C@@H]1c1ccccc1.
What is the InChIKey of [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone?
The InChIKey is DURUVQMPHIOJHI-LIDAZEJRSA-N. The full InChI is InChI=1S/C25H26N2O2S/c28-25(27-11-12-29-16-24(27)18-6-2-1-3-7-18)23-15-26-14-22(23)21-9-5-4-8-20(21)19-10-13-30-17-19/h1-10,13,17,22-24,26H,11-12,14-16H2/t22-,23?,24+/m0/s1.
What are the key properties of [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone?
[(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone has a molecular weight of 418.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 68765037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).