tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate

C14H19NO3S — CID 170489867

IUPACtert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccsc1C=O
InChIInChI=1S/C14H19NO3S/c1-14(2,3)18-13(17)15-8-5-4-6-11-7-9-19-12(11)10-16/h4,6-7,9-10H,5,8H2,1-3H3,(H,15,17)
InChIKeyFLIWRBOHXJOIQN-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate

tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate (PubChem CID 170489867) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate
PubChem CID170489867
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nametert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccsc1C=O
InChIInChI=1S/C14H19NO3S/c1-14(2,3)18-13(17)15-8-5-4-6-11-7-9-19-12(11)10-16/h4,6-7,9-10H,5,8H2,1-3H3,(H,15,17)
InChIKeyFLIWRBOHXJOIQN-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
methyl 4-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491041
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
3-(4-chlorobut-1-enyl)thiophene-2-carbaldehyde
CID 170498598
tert-butyl N-[3-(3-methylthiophen-2-yl)prop-2-enyl]carbamate
CID 169466876
tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate
CID 170489830
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate (CID 170489867) is tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccsc1C=O.
What is the InChIKey of tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate?
The InChIKey is FLIWRBOHXJOIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,3)18-13(17)15-8-5-4-6-11-7-9-19-12(11)10-16/h4,6-7,9-10H,5,8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate has a molecular weight of 281.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170489867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).