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

C24H25NO3S — CID 51348668

IUPACtrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCOc1cc(-c2ccc(C)cc2)ccc1[C@H](CO)NC(=O)[C@H]1C[C@@H]1c1cccs1
InChIInChI=1S/C24H25NO3S/c1-15-5-7-16(8-6-15)17-9-10-18(22(12-17)28-2)21(14-26)25-24(27)20-13-19(20)23-4-3-11-29-23/h3-12,19-21,26H,13-14H2,1-2H3,(H,25,27)/t19-,20-,21-/m0/s1
InChIKeyRMQLXXLULAKNOG-ACRUOGEOSA-N
MW407.54 g/mol
LogP4.69
Rot. Bonds7

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

trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 51348668) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID51348668
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Nametrans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCOc1cc(-c2ccc(C)cc2)ccc1[C@H](CO)NC(=O)[C@H]1C[C@@H]1c1cccs1
InChIInChI=1S/C24H25NO3S/c1-15-5-7-16(8-6-15)17-9-10-18(22(12-17)28-2)21(14-26)25-24(27)20-13-19(20)23-4-3-11-29-23/h3-12,19-21,26H,13-14H2,1-2H3,(H,25,27)/t19-,20-,21-/m0/s1
InChIKeyRMQLXXLULAKNOG-ACRUOGEOSA-N
XLogP4.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.69
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-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 51348668) is trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is COc1cc(-c2ccc(C)cc2)ccc1[C@H](CO)NC(=O)[C@H]1C[C@@H]1c1cccs1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is RMQLXXLULAKNOG-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-15-5-7-16(8-6-15)17-9-10-18(22(12-17)28-2)21(14-26)25-24(27)20-13-19(20)23-4-3-11-29-23/h3-12,19-21,26H,13-14H2,1-2H3,(H,25,27)/t19-,20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.69, 7 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-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).