tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate

C16H25BrN2O2S — CID 107247702

IUPACtert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
SMILESCC(CNC1CCCc2sc(Br)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25BrN2O2S/c1-10(19-15(20)21-16(2,3)4)9-18-12-6-5-7-13-11(12)8-14(17)22-13/h8,10,12,18H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyIQGZNAFJQUTIEG-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate

tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate (PubChem CID 107247702) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
PubChem CID107247702
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Nametert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
SMILESCC(CNC1CCCc2sc(Br)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25BrN2O2S/c1-10(19-15(20)21-16(2,3)4)9-18-12-6-5-7-13-11(12)8-14(17)22-13/h8,10,12,18H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyIQGZNAFJQUTIEG-UHFFFAOYSA-N
XLogP4.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate 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-[1-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
CID 107247424
tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
CID 107241349
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]pentan-1-ol
CID 82690364
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-3-ethylpentan-2-ol
CID 106284632
tert-butyl N-[(2S)-1-(cyclopropylamino)propan-2-yl]carbamate;hydrochloride
CID 68943833
ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate
CID 82690453
tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 115715340
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686194
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106249730
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate
CID 130671790
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
CID 82690234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate (CID 107247702) is tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate is CC(CNC1CCCc2sc(Br)cc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate?
The InChIKey is IQGZNAFJQUTIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-10(19-15(20)21-16(2,3)4)9-18-12-6-5-7-13-11(12)8-14(17)22-13/h8,10,12,18H,5-7,9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate?
tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate has a molecular weight of 389.36 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 107247702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).