trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

C21H27NO3S — CID 51348369

IUPACtrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C21H27NO3S/c1-3-14(2)13-25-16-8-6-15(7-9-16)19(12-23)22-21(24)18-11-17(18)20-5-4-10-26-20/h4-10,14,17-19,23H,3,11-13H2,1-2H3,(H,22,24)/t14-,17-,18-,19-/m0/s1
InChIKeyOEZAIJNKVSSLFH-QZHFEQFPSA-N
MW373.52 g/mol
LogP4.13
Rot. Bonds9

About trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 51348369) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID51348369
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Nametrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C21H27NO3S/c1-3-14(2)13-25-16-8-6-15(7-9-16)19(12-23)22-21(24)18-11-17(18)20-5-4-10-26-20/h4-10,14,17-19,23H,3,11-13H2,1-2H3,(H,22,24)/t14-,17-,18-,19-/m0/s1
InChIKeyOEZAIJNKVSSLFH-QZHFEQFPSA-N
XLogP4.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 51348369) is trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is OEZAIJNKVSSLFH-QZHFEQFPSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-3-14(2)13-25-16-8-6-15(7-9-16)19(12-23)22-21(24)18-11-17(18)20-5-4-10-26-20/h4-10,14,17-19,23H,3,11-13H2,1-2H3,(H,22,24)/t14-,17-,18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).