tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate

C12H15BrN2O2S — CID 175406192

IUPACtert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)Cc1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,3)17-11(16)15-8(7-14)6-9-4-5-10(13)18-9/h4-5,8H,6H2,1-3H3,(H,15,16)
InChIKeyGQIARXNSMJQGAG-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate

tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate (PubChem CID 175406192) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
PubChem CID175406192
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Nametert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)Cc1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O2S/c1-12(2,3)17-11(16)15-8(7-14)6-9-4-5-10(13)18-9/h4-5,8H,6H2,1-3H3,(H,15,16)
InChIKeyGQIARXNSMJQGAG-UHFFFAOYSA-N
XLogP3.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 123182448
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
CID 162738707
(2S)-3-(5-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142628179
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
CID 129050700
tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107238273
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
tert-butyl N-[(1S)-1-cyanopentyl]carbamate
CID 22881859
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
tert-butyl N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamate
CID 162738562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate (CID 175406192) is tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate is CC(C)(C)OC(=O)NC(C#N)Cc1ccc(Br)s1.
What is the InChIKey of tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate?
The InChIKey is GQIARXNSMJQGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-12(2,3)17-11(16)15-8(7-14)6-9-4-5-10(13)18-9/h4-5,8H,6H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate?
tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate has a molecular weight of 331.24 g/mol, XLogP of 3.47, 3 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-bromothiophen-2-yl)-1-cyanoethyl]carbamate is sourced from PubChem (CID 175406192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).