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

C25H27NO3S — CID 51348223

IUPACtrans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)c(OC)c2)cc1
InChIInChI=1S/C25H27NO3S/c1-3-16-6-8-17(9-7-16)18-10-11-19(23(13-18)29-2)22(15-27)26-25(28)21-14-20(21)24-5-4-12-30-24/h4-13,20-22,27H,3,14-15H2,1-2H3,(H,26,28)/t20-,21-,22-/m0/s1
InChIKeyDCGJSXHMNZQIQN-FKBYEOEOSA-N
MW421.56 g/mol
LogP4.94
Rot. Bonds8

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

trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 51348223) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID51348223
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Nametrans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)c(OC)c2)cc1
InChIInChI=1S/C25H27NO3S/c1-3-16-6-8-17(9-7-16)18-10-11-19(23(13-18)29-2)22(15-27)26-25(28)21-14-20(21)24-5-4-12-30-24/h4-13,20-22,27H,3,14-15H2,1-2H3,(H,26,28)/t20-,21-,22-/m0/s1
InChIKeyDCGJSXHMNZQIQN-FKBYEOEOSA-N
XLogP4.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.94
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)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 51348223) is trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)c(OC)c2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is DCGJSXHMNZQIQN-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-3-16-6-8-17(9-7-16)18-10-11-19(23(13-18)29-2)22(15-27)26-25(28)21-14-20(21)24-5-4-12-30-24/h4-13,20-22,27H,3,14-15H2,1-2H3,(H,26,28)/t20-,21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 4.94, 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)-1-[4-(4-ethylphenyl)-2-methoxyphenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).