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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).