tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid

C19H22Br2N2O3S — CID 67066198

IUPACtert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
SMILESCC(C)(C)N(CC(Cc1ccccc1)NC(=O)c1cc(Br)c(Br)s1)C(=O)O
InChIInChI=1S/C19H22Br2N2O3S/c1-19(2,3)23(18(25)26)11-13(9-12-7-5-4-6-8-12)22-17(24)15-10-14(20)16(21)27-15/h4-8,10,13H,9,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyDQAJKDMCUQNZJS-UHFFFAOYSA-N
MW518.27 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid

tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid (PubChem CID 67066198) has the molecular formula C19H22Br2N2O3S and a molecular weight of 518.27 g/mol. Its IUPAC name is tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
PubChem CID67066198
Molecular FormulaC19H22Br2N2O3S
Molecular Weight518.27 g/mol
Exact Mass515.97
IUPAC Nametert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
SMILESCC(C)(C)N(CC(Cc1ccccc1)NC(=O)c1cc(Br)c(Br)s1)C(=O)O
InChIInChI=1S/C19H22Br2N2O3S/c1-19(2,3)23(18(25)26)11-13(9-12-7-5-4-6-8-12)22-17(24)15-10-14(20)16(21)27-15/h4-8,10,13H,9,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyDQAJKDMCUQNZJS-UHFFFAOYSA-N
XLogP5.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.27
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]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 tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid (CID 67066198) is tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid is CC(C)(C)N(CC(Cc1ccccc1)NC(=O)c1cc(Br)c(Br)s1)C(=O)O.
What is the InChIKey of tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid?
The InChIKey is DQAJKDMCUQNZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Br2N2O3S/c1-19(2,3)23(18(25)26)11-13(9-12-7-5-4-6-8-12)22-17(24)15-10-14(20)16(21)27-15/h4-8,10,13H,9,11H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid?
tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid has a molecular weight of 518.27 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 67066198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).