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

C17H16BrF3N2O3S — CID 68669276

IUPAC[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCc1sc(C(=O)N[C@H](CNC(=O)O)Cc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C17H16BrF3N2O3S/c1-9-13(18)7-14(27-9)15(24)23-11(8-22-16(25)26)6-10-4-2-3-5-12(10)17(19,20)21/h2-5,7,11,22H,6,8H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1
InChIKeyDZAKUJRAKDSDBB-NSHDSACASA-N
MW465.29 g/mol
LogP4.45
Rot. Bonds6

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

[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 68669276) has the molecular formula C17H16BrF3N2O3S and a molecular weight of 465.29 g/mol. Its IUPAC name is [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID68669276
Molecular FormulaC17H16BrF3N2O3S
Molecular Weight465.29 g/mol
Exact Mass464.00
IUPAC Name[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCc1sc(C(=O)N[C@H](CNC(=O)O)Cc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C17H16BrF3N2O3S/c1-9-13(18)7-14(27-9)15(24)23-11(8-22-16(25)26)6-10-4-2-3-5-12(10)17(19,20)21/h2-5,7,11,22H,6,8H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1
InChIKeyDZAKUJRAKDSDBB-NSHDSACASA-N
XLogP4.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 68669276) is [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is Cc1sc(C(=O)N[C@H](CNC(=O)O)Cc2ccccc2C(F)(F)F)cc1Br.
What is the InChIKey of [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is DZAKUJRAKDSDBB-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrF3N2O3S/c1-9-13(18)7-14(27-9)15(24)23-11(8-22-16(25)26)6-10-4-2-3-5-12(10)17(19,20)21/h2-5,7,11,22H,6,8H2,1H3,(H,23,24)(H,25,26)/t11-/m0/s1.
What are the key properties of [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 465.29 g/mol, XLogP of 4.45, 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-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 68669276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).