trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

C24H25NO2S — CID 51348365

IUPACtrans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1
InChIInChI=1S/C24H25NO2S/c1-2-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22(15-26)25-24(27)21-14-20(21)23-4-3-13-28-23/h3-13,20-22,26H,2,14-15H2,1H3,(H,25,27)/t20-,21-,22-/m0/s1
InChIKeyBAWUIVSQZHKYDH-FKBYEOEOSA-N
MW391.54 g/mol
LogP4.93
Rot. Bonds7

About trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 51348365) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID51348365
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Nametrans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1
InChIInChI=1S/C24H25NO2S/c1-2-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22(15-26)25-24(27)21-14-20(21)23-4-3-13-28-23/h3-13,20-22,26H,2,14-15H2,1H3,(H,25,27)/t20-,21-,22-/m0/s1
InChIKeyBAWUIVSQZHKYDH-FKBYEOEOSA-N
XLogP4.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 51348365) is trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is BAWUIVSQZHKYDH-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-2-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22(15-26)25-24(27)21-14-20(21)23-4-3-13-28-23/h3-13,20-22,26H,2,14-15H2,1H3,(H,25,27)/t20-,21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).