tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate

C14H22N2O2S — CID 107253094

IUPACtert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cccs1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-9-5-4-8-15-11-12-7-6-10-19-12/h4-7,10,15H,8-9,11H2,1-3H3,(H,16,17)/b5-4+
InChIKeyYOGQEKFMYMBDGD-SNAWJCMRSA-N
MW282.41 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate (PubChem CID 107253094) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
PubChem CID107253094
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cccs1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-9-5-4-8-15-11-12-7-6-10-19-12/h4-7,10,15H,8-9,11H2,1-3H3,(H,16,17)/b5-4+
InChIKeyYOGQEKFMYMBDGD-SNAWJCMRSA-N
XLogP2.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
CID 107252829
tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
CID 107253108
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[2-[bis(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamate
CID 67704750
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
CID 107253306
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
tert-butyl N-[3-(3-methylthiophen-2-yl)prop-2-enyl]carbamate
CID 169466876
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182
tert-butyl N-[(E)-4-[(2-hydroxy-5-methoxyphenyl)methylamino]but-2-enyl]carbamate
CID 107253246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate (CID 107253094) is tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCc1cccs1.
What is the InChIKey of tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate?
The InChIKey is YOGQEKFMYMBDGD-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-9-5-4-8-15-11-12-7-6-10-19-12/h4-7,10,15H,8-9,11H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate has a molecular weight of 282.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate is sourced from PubChem (CID 107253094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).