trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide

C18H20BrNO2S — CID 136584398

IUPACtrans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide
SMILESCc1cc(CCNC(=O)[C@@H]2C[C@H]2c2csc(Br)c2)cc(C)c1O
InChIInChI=1S/C18H20BrNO2S/c1-10-5-12(6-11(2)17(10)21)3-4-20-18(22)15-8-14(15)13-7-16(19)23-9-13/h5-7,9,14-15,21H,3-4,8H2,1-2H3,(H,20,22)/t14-,15+/m0/s1
InChIKeyAULDDEFQGQPTNA-LSDHHAIUSA-N
MW394.33 g/mol
LogP4.30
Rot. Bonds5

About trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 136584398) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID136584398
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Nametrans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide
SMILESCc1cc(CCNC(=O)[C@@H]2C[C@H]2c2csc(Br)c2)cc(C)c1O
InChIInChI=1S/C18H20BrNO2S/c1-10-5-12(6-11(2)17(10)21)3-4-20-18(22)15-8-14(15)13-7-16(19)23-9-13/h5-7,9,14-15,21H,3-4,8H2,1-2H3,(H,20,22)/t14-,15+/m0/s1
InChIKeyAULDDEFQGQPTNA-LSDHHAIUSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424880
trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 136584319
2-[(5-bromothiophen-3-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975664
N-[2-(4-hydroxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47292025
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445
N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 22754679
2-N-[2-(4-chlorophenyl)ethyl]-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138633
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508
N-[3-(4-hydroxyphenyl)propyl]-2-phenylcyclopropane-1-carboxamide
CID 110612039
trans-(1R,2R)-2-(4-fluorophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclopropane-1-carboxamide
CID 95338461
2-(4-fluorophenyl)-N-(2-naphthalen-2-ylethyl)cyclopropane-1-carboxamide
CID 78866705

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide (CID 136584398) is trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide is Cc1cc(CCNC(=O)[C@@H]2C[C@H]2c2csc(Br)c2)cc(C)c1O.
What is the InChIKey of trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is AULDDEFQGQPTNA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-10-5-12(6-11(2)17(10)21)3-4-20-18(22)15-8-14(15)13-7-16(19)23-9-13/h5-7,9,14-15,21H,3-4,8H2,1-2H3,(H,20,22)/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 394.33 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 136584398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).