tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate

C26H29BrN2O4S — CID 176920653

IUPACtert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCc1ccsc1-c1ccc(Br)c(C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C26H29BrN2O4S/c1-26(2,3)33-25(31)28-16-17-5-8-20(9-6-17)29-24(30)21-15-19(7-10-22(21)27)23-18(11-13-32-4)12-14-34-23/h5-10,12,14-15H,11,13,16H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyZHOZAMJPISQRHJ-UHFFFAOYSA-N
MW545.50 g/mol
LogP6.64
Rot. Bonds8

About tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 176920653) has the molecular formula C26H29BrN2O4S and a molecular weight of 545.50 g/mol. Its IUPAC name is tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate
PubChem CID176920653
Molecular FormulaC26H29BrN2O4S
Molecular Weight545.50 g/mol
Exact Mass544.10
IUPAC Nametert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESCOCCc1ccsc1-c1ccc(Br)c(C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C26H29BrN2O4S/c1-26(2,3)33-25(31)28-16-17-5-8-20(9-6-17)29-24(30)21-15-19(7-10-22(21)27)23-18(11-13-32-4)12-14-34-23/h5-10,12,14-15H,11,13,16H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyZHOZAMJPISQRHJ-UHFFFAOYSA-N
XLogP6.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 165118530
tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane
CID 176919907
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
tert-butyl N-[[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]methyl]carbamate
CID 171505071
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid
CID 176920612
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate
CID 104756662
tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate
CID 108920560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 176920653) is tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate is COCCc1ccsc1-c1ccc(Br)c(C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is ZHOZAMJPISQRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O4S/c1-26(2,3)33-25(31)28-16-17-5-8-20(9-6-17)29-24(30)21-15-19(7-10-22(21)27)23-18(11-13-32-4)12-14-34-23/h5-10,12,14-15H,11,13,16H2,1-4H3,(H,28,31)(H,29,30).
What are the key properties of tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 545.50 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 176920653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).