[2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone

C21H25NO2S — CID 70126062

IUPAC[2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)c1ccccc1O[C@@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C21H25NO2S/c23-21(16-11-14-25-15-16)17-7-1-3-9-19(17)24-20-10-4-2-8-18(20)22-12-5-6-13-22/h1,3,7,9,11,14-15,18,20H,2,4-6,8,10,12-13H2/t18-,20-/m1/s1
InChIKeyKZHRUIYIHPNRQA-UYAOXDASSA-N
MW355.50 g/mol
LogP4.76
Rot. Bonds5

About [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone

[2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone (PubChem CID 70126062) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone
PubChem CID70126062
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name[2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)c1ccccc1O[C@@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C21H25NO2S/c23-21(16-11-14-25-15-16)17-7-1-3-9-19(17)24-20-10-4-2-8-18(20)22-12-5-6-13-22/h1,3,7,9,11,14-15,18,20H,2,4-6,8,10,12-13H2/t18-,20-/m1/s1
InChIKeyKZHRUIYIHPNRQA-UYAOXDASSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone?
The IUPAC name of [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone (CID 70126062) is [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone.
What is the SMILES notation for [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone?
The canonical SMILES for [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone is O=C(c1ccsc1)c1ccccc1O[C@@H]1CCCC[C@H]1N1CCCC1.
What is the InChIKey of [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone?
The InChIKey is KZHRUIYIHPNRQA-UYAOXDASSA-N. The full InChI is InChI=1S/C21H25NO2S/c23-21(16-11-14-25-15-16)17-7-1-3-9-19(17)24-20-10-4-2-8-18(20)22-12-5-6-13-22/h1,3,7,9,11,14-15,18,20H,2,4-6,8,10,12-13H2/t18-,20-/m1/s1.
What are the key properties of [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone?
[2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone has a molecular weight of 355.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone is sourced from PubChem (CID 70126062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).