trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide

C18H18BrNO2S — CID 136584319

IUPACtrans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H]1c1csc(Br)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C18H18BrNO2S/c1-11(16(21)7-12-5-3-2-4-6-12)20-18(22)15-9-14(15)13-8-17(19)23-10-13/h2-6,8,10-11,14-15H,7,9H2,1H3,(H,20,22)/t11?,14-,15+/m0/s1
InChIKeyZMMLVYSZDSYKKI-YUIIUQSRSA-N
MW392.32 g/mol
LogP3.93
Rot. Bonds6

About trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide (PubChem CID 136584319) has the molecular formula C18H18BrNO2S and a molecular weight of 392.32 g/mol. Its IUPAC name is trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide
PubChem CID136584319
Molecular FormulaC18H18BrNO2S
Molecular Weight392.32 g/mol
Exact Mass391.02
IUPAC Nametrans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H]1c1csc(Br)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C18H18BrNO2S/c1-11(16(21)7-12-5-3-2-4-6-12)20-18(22)15-9-14(15)13-8-17(19)23-10-13/h2-6,8,10-11,14-15H,7,9H2,1H3,(H,20,22)/t11?,14-,15+/m0/s1
InChIKeyZMMLVYSZDSYKKI-YUIIUQSRSA-N
XLogP3.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-N-(4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 4072324
trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide
CID 136584398
(3-oxo-4-phenylbutan-2-yl)carbamic acid
CID 67239937
N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 83180682
trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 124777197
2-[[1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119182498
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
2-[(5-bromothiophen-3-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975664
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 110280040
3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424880
(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[(2S)-3-oxo-4-phenylbutan-2-yl]propanamide
CID 97238760

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide (CID 136584319) is trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide is CC(NC(=O)[C@@H]1C[C@H]1c1csc(Br)c1)C(=O)Cc1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide?
The InChIKey is ZMMLVYSZDSYKKI-YUIIUQSRSA-N. The full InChI is InChI=1S/C18H18BrNO2S/c1-11(16(21)7-12-5-3-2-4-6-12)20-18(22)15-9-14(15)13-8-17(19)23-10-13/h2-6,8,10-11,14-15H,7,9H2,1H3,(H,20,22)/t11?,14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide has a molecular weight of 392.32 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 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-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 136584319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).