tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate

C15H22BrClN2O2S — CID 107246388

IUPACtert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(CCNCc1cc(Br)c(Cl)s1)C1CC1
InChIInChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19(10-4-5-10)7-6-18-9-11-8-12(16)13(17)22-11/h8,10,18H,4-7,9H2,1-3H3
InChIKeyMHGVKTVRXLKIGE-UHFFFAOYSA-N
MW409.78 g/mol
LogP4.65
Rot. Bonds6

About tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate

tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate (PubChem CID 107246388) has the molecular formula C15H22BrClN2O2S and a molecular weight of 409.78 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
PubChem CID107246388
Molecular FormulaC15H22BrClN2O2S
Molecular Weight409.78 g/mol
Exact Mass408.03
IUPAC Nametert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(CCNCc1cc(Br)c(Cl)s1)C1CC1
InChIInChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19(10-4-5-10)7-6-18-9-11-8-12(16)13(17)22-11/h8,10,18H,4-7,9H2,1-3H3
InChIKeyMHGVKTVRXLKIGE-UHFFFAOYSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate 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-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
CID 107242889
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246476
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249084
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate
CID 107244007
tert-butyl N-cyclopropyl-N-[2-(2-methylpropylamino)ethyl]carbamate
CID 103880529
tert-butyl N-[[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 107251464
tert-butyl N-cyclopropyl-N-[2-(2,2-dimethoxyethylamino)ethyl]carbamate
CID 107246428
tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257292
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-cyclopropylcarbamate
CID 107246317
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate (CID 107246388) is tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(CCNCc1cc(Br)c(Cl)s1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate?
The InChIKey is MHGVKTVRXLKIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2O2S/c1-15(2,3)21-14(20)19(10-4-5-10)7-6-18-9-11-8-12(16)13(17)22-11/h8,10,18H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate?
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate has a molecular weight of 409.78 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 107246388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).