[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

C16H13BrClF3N2O3S — CID 68670339

IUPAC[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESO=C(O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C16H13BrClF3N2O3S/c17-11-6-12(27-13(11)18)14(24)23-9(7-22-15(25)26)5-8-3-1-2-4-10(8)16(19,20)21/h1-4,6,9,22H,5,7H2,(H,23,24)(H,25,26)/t9-/m0/s1
InChIKeyUDTVMCIPRJBCFX-VIFPVBQESA-N
MW485.71 g/mol
LogP4.79
Rot. Bonds6

About [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 68670339) has the molecular formula C16H13BrClF3N2O3S and a molecular weight of 485.71 g/mol. Its IUPAC name is [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID68670339
Molecular FormulaC16H13BrClF3N2O3S
Molecular Weight485.71 g/mol
Exact Mass483.95
IUPAC Name[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESO=C(O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C16H13BrClF3N2O3S/c17-11-6-12(27-13(11)18)14(24)23-9(7-22-15(25)26)5-8-3-1-2-4-10(8)16(19,20)21/h1-4,6,9,22H,5,7H2,(H,23,24)(H,25,26)/t9-/m0/s1
InChIKeyUDTVMCIPRJBCFX-VIFPVBQESA-N
XLogP4.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.71
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid 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 [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 68670339) is [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is O=C(O)NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(Cl)s1.
What is the InChIKey of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is UDTVMCIPRJBCFX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13BrClF3N2O3S/c17-11-6-12(27-13(11)18)14(24)23-9(7-22-15(25)26)5-8-3-1-2-4-10(8)16(19,20)21/h1-4,6,9,22H,5,7H2,(H,23,24)(H,25,26)/t9-/m0/s1.
What are the key properties of [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 485.71 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 68670339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).