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

C20H25NO3S — CID 118730014

IUPACtrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC(C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C20H25NO3S/c1-13(2)12-24-15-7-5-14(6-8-15)18(11-22)21-20(23)17-10-16(17)19-4-3-9-25-19/h3-9,13,16-18,22H,10-12H2,1-2H3,(H,21,23)/t16-,17-,18-/m0/s1
InChIKeyVXWCSZFDDQAUCH-BZSNNMDCSA-N
MW359.49 g/mol
LogP3.74
Rot. Bonds8

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

trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 118730014) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID118730014
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nametrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC(C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIInChI=1S/C20H25NO3S/c1-13(2)12-24-15-7-5-14(6-8-15)18(11-22)21-20(23)17-10-16(17)19-4-3-9-25-19/h3-9,13,16-18,22H,10-12H2,1-2H3,(H,21,23)/t16-,17-,18-/m0/s1
InChIKeyVXWCSZFDDQAUCH-BZSNNMDCSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.74
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-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 118730014) is trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CC(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-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is VXWCSZFDDQAUCH-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-13(2)12-24-15-7-5-14(6-8-15)18(11-22)21-20(23)17-10-16(17)19-4-3-9-25-19/h3-9,13,16-18,22H,10-12H2,1-2H3,(H,21,23)/t16-,17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 359.49 g/mol, XLogP of 3.74, 8 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-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 118730014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).