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

C21H24BrF3N2O3S — CID 67066167

IUPAC[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
SMILESCc1sc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN(C(=O)O)C(C)(C)C)cc1Br
InChIInChI=1S/C21H24BrF3N2O3S/c1-12-16(22)10-17(31-12)18(28)26-14(11-27(19(29)30)20(2,3)4)9-13-7-5-6-8-15(13)21(23,24)25/h5-8,10,14H,9,11H2,1-4H3,(H,26,28)(H,29,30)/t14-/m0/s1
InChIKeyVNZAFBAWRYYEJH-AWEZNQCLSA-N
MW521.40 g/mol
LogP5.96
Rot. Bonds6

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

[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid (PubChem CID 67066167) has the molecular formula C21H24BrF3N2O3S and a molecular weight of 521.40 g/mol. Its IUPAC name is [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
PubChem CID67066167
Molecular FormulaC21H24BrF3N2O3S
Molecular Weight521.40 g/mol
Exact Mass520.06
IUPAC Name[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
SMILESCc1sc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN(C(=O)O)C(C)(C)C)cc1Br
InChIInChI=1S/C21H24BrF3N2O3S/c1-12-16(22)10-17(31-12)18(28)26-14(11-27(19(29)30)20(2,3)4)9-13-7-5-6-8-15(13)21(23,24)25/h5-8,10,14H,9,11H2,1-4H3,(H,26,28)(H,29,30)/t14-/m0/s1
InChIKeyVNZAFBAWRYYEJH-AWEZNQCLSA-N
XLogP5.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 55.96
H-Bond Donors ≤ 52
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]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid (CID 67066167) is [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid is Cc1sc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN(C(=O)O)C(C)(C)C)cc1Br.
What is the InChIKey of [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
The InChIKey is VNZAFBAWRYYEJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24BrF3N2O3S/c1-12-16(22)10-17(31-12)18(28)26-14(11-27(19(29)30)20(2,3)4)9-13-7-5-6-8-15(13)21(23,24)25/h5-8,10,14H,9,11H2,1-4H3,(H,26,28)(H,29,30)/t14-/m0/s1.
What are the key properties of [(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid?
[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid has a molecular weight of 521.40 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 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]-tert-butylcarbamic acid is sourced from PubChem (CID 67066167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).