tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate

C20H23NO2S — CID 134954244

IUPACtert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/C=C/c1ccccc1)c1cccs1
InChIInChI=1S/C20H23NO2S/c1-20(2,3)23-19(22)21-17(18-14-9-15-24-18)13-8-7-12-16-10-5-4-6-11-16/h4-15,17H,1-3H3,(H,21,22)/b12-7+,13-8+/t17-/m1/s1
InChIKeyPYOCGBYTYYJJCQ-WZIBOVTJSA-N
MW341.48 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate

tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate (PubChem CID 134954244) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate
PubChem CID134954244
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Nametert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/C=C/c1ccccc1)c1cccs1
InChIInChI=1S/C20H23NO2S/c1-20(2,3)23-19(22)21-17(18-14-9-15-24-18)13-8-7-12-16-10-5-4-6-11-16/h4-15,17H,1-3H3,(H,21,22)/b12-7+,13-8+/t17-/m1/s1
InChIKeyPYOCGBYTYYJJCQ-WZIBOVTJSA-N
XLogP5.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl(1-(thiophen-2-yl)propan-2-yl)amine
CID 4868418
Thiophen-2-ylmethyl-carbamic acid tert-butyl ester
CID 4935536
2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
N-benzyl-N'-isopropyl-N-(2-thienylmethyl)urea
CID 2726750
2-[(4-methylbenzyl)thio]-N-(thien-2-ylmethyl)acetamide
CID 4229956
N-(1-phenylpropyl)-2-(2-thienyl)acetamide
CID 6470744
N'-(1-phenylethyl)-N-(thiophen-2-ylmethyl)oxamide
CID 3792423
2-Thenylamine, N-(alpha-methylphenethyl)-, acetate, (+)-
CID 121570
Acetamide, N-(2-phenyl-1-(2-thienyl)ethyl)-
CID 3061995
1-Benzyl-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 42884530
N1-(4-fluorobenzyl)-N2-(1-(thiophen-2-yl)propan-2-yl)oxalamide
CID 45555213
Tert-butyl (1-(thiophen-2-ylmethyl)piperidin-3-yl)carbamate
CID 46785877

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate (CID 134954244) is tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C/C=C/c1ccccc1)c1cccs1.
What is the InChIKey of tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate?
The InChIKey is PYOCGBYTYYJJCQ-WZIBOVTJSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-20(2,3)23-19(22)21-17(18-14-9-15-24-18)13-8-7-12-16-10-5-4-6-11-16/h4-15,17H,1-3H3,(H,21,22)/b12-7+,13-8+/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate?
tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate has a molecular weight of 341.48 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate is sourced from PubChem (CID 134954244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).