tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate

C19H23BrN2O3S — CID 60557887

IUPACtert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)c1csc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23BrN2O3S/c1-5-22(18(24)25-19(2,3)4)11-13-8-6-7-9-15(13)21-17(23)14-10-16(20)26-12-14/h6-10,12H,5,11H2,1-4H3,(H,21,23)
InChIKeyXNHYRGUHRFYARS-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate (PubChem CID 60557887) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate
PubChem CID60557887
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Nametert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)c1csc(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23BrN2O3S/c1-5-22(18(24)25-19(2,3)4)11-13-8-6-7-9-15(13)21-17(23)14-10-16(20)26-12-14/h6-10,12H,5,11H2,1-4H3,(H,21,23)
InChIKeyXNHYRGUHRFYARS-UHFFFAOYSA-N
XLogP5.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-ethyl-N-[[2-[[4-(methoxymethyl)benzoyl]amino]phenyl]methyl]carbamate
CID 55700705
tert-butyl N-[[2-[(2,5-difluorobenzoyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 55700706
tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
CID 55973003
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391
tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate
CID 55700260
tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242573
tert-butyl N-ethyl-N-[[2-[(6-methoxy-1H-indole-2-carbonyl)amino]phenyl]methyl]carbamate
CID 60557768
tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
CID 60557947
tert-butyl N-ethyl-N-[[2-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamate
CID 60558098
tert-butyl N-ethyl-N-[[2-(pentan-2-ylamino)phenyl]methyl]carbamate
CID 107242570
tert-butyl N-ethyl-N-[[2-[3-(3-methoxyphenyl)propanoylamino]phenyl]methyl]carbamate
CID 60557825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate (CID 60557887) is tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccccc1NC(=O)c1csc(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate?
The InChIKey is XNHYRGUHRFYARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-5-22(18(24)25-19(2,3)4)11-13-8-6-7-9-15(13)21-17(23)14-10-16(20)26-12-14/h6-10,12H,5,11H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate has a molecular weight of 439.38 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 60557887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).