tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate

C15H21NO3S — CID 45101789

IUPACtert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate
SMILESCC/C=C(/C=O)[C@H](NC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C15H21NO3S/c1-5-7-11(10-17)13(12-8-6-9-20-12)16-14(18)19-15(2,3)4/h6-10,13H,5H2,1-4H3,(H,16,18)/b11-7-/t13-/m0/s1
InChIKeyXEVPTEMKVYBAAV-YLBKJLTLSA-N
MW295.40 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate

tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate (PubChem CID 45101789) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate
PubChem CID45101789
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nametert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate
SMILESCC/C=C(/C=O)[C@H](NC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C15H21NO3S/c1-5-7-11(10-17)13(12-8-6-9-20-12)16-14(18)19-15(2,3)4/h6-10,13H,5H2,1-4H3,(H,16,18)/b11-7-/t13-/m0/s1
InChIKeyXEVPTEMKVYBAAV-YLBKJLTLSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
CID 102516088
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 102314551
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
tert-butyl N-[1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 90458389
tert-butyl N-[2-methyl-1-[[(2R)-2-thiophen-2-ylpropanoyl]amino]propan-2-yl]carbamate
CID 95933406
tert-butyl N-[(E,1R)-3-(4-methoxyphenyl)-1-thiophen-2-ylprop-2-enyl]carbamate
CID 134954246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate (CID 45101789) is tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate is CC/C=C(/C=O)[C@H](NC(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate?
The InChIKey is XEVPTEMKVYBAAV-YLBKJLTLSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-7-11(10-17)13(12-8-6-9-20-12)16-14(18)19-15(2,3)4/h6-10,13H,5H2,1-4H3,(H,16,18)/b11-7-/t13-/m0/s1.
What are the key properties of tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate?
tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate has a molecular weight of 295.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate is sourced from PubChem (CID 45101789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).