2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol

C25H27ClN2O2S — CID 166004260

IUPAC2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol
SMILESCCc1ccccc1Sc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C25H27ClN2O2S/c1-2-18-6-3-4-8-24(18)31-21-9-10-23(19(16-21)12-15-29)28-14-11-20(17-28)30-25-22(26)7-5-13-27-25/h3-10,13,16,20,29H,2,11-12,14-15,17H2,1H3/t20-/m0/s1
InChIKeyBRJCBBIZWFABEP-FQEVSTJZSA-N
MW455.02 g/mol
LogP5.64
Rot. Bonds8

About 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol

2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol (PubChem CID 166004260) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol
PubChem CID166004260
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC Name2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol
SMILESCCc1ccccc1Sc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C25H27ClN2O2S/c1-2-18-6-3-4-8-24(18)31-21-9-10-23(19(16-21)12-15-29)28-14-11-20(17-28)30-25-22(26)7-5-13-27-25/h3-10,13,16,20,29H,2,11-12,14-15,17H2,1H3/t20-/m0/s1
InChIKeyBRJCBBIZWFABEP-FQEVSTJZSA-N
XLogP5.64
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol?
The IUPAC name of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol (CID 166004260) is 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol.
What is the SMILES notation for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol?
The canonical SMILES for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol is CCc1ccccc1Sc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.
What is the InChIKey of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol?
The InChIKey is BRJCBBIZWFABEP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-2-18-6-3-4-8-24(18)31-21-9-10-23(19(16-21)12-15-29)28-14-11-20(17-28)30-25-22(26)7-5-13-27-25/h3-10,13,16,20,29H,2,11-12,14-15,17H2,1H3/t20-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol?
2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol has a molecular weight of 455.02 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol is sourced from PubChem (CID 166004260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).