tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate

C13H17NO3S — CID 170482783

IUPACtert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=CCC=O)cs1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-11-8-10(9-18-11)6-4-5-7-15/h4,6-9H,5H2,1-3H3,(H,14,16)
InChIKeyFEDIJQMRRXRCQC-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate

tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate (PubChem CID 170482783) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate
PubChem CID170482783
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nametert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=CCC=O)cs1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-11-8-10(9-18-11)6-4-5-7-15/h4,6-9H,5H2,1-3H3,(H,14,16)
InChIKeyFEDIJQMRRXRCQC-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(4-aminobut-1-enyl)thiophen-2-yl]carbamate
CID 170487837
ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate
CID 170797068
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]thiophen-2-yl]acetic acid
CID 169467331
ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate
CID 171867065
2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid
CID 170481695
tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
tert-butyl N-(5-bromothieno[3,2-b]thiophen-2-yl)carbamate
CID 59015272
tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
CID 169478424
tert-butyl N-(5-propylthiophen-3-yl)carbamate
CID 114749418
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 58718154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate (CID 170482783) is tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(C=CCC=O)cs1.
What is the InChIKey of tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate?
The InChIKey is FEDIJQMRRXRCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-11-8-10(9-18-11)6-4-5-7-15/h4,6-9H,5H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate?
tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate has a molecular weight of 267.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate is sourced from PubChem (CID 170482783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).