tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate

C18H23NO2S — CID 70023440

IUPACtert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccccc1-c1ccsc1
InChIInChI=1S/C18H23NO2S/c1-5-16(19-17(20)21-18(2,3)4)15-9-7-6-8-14(15)13-10-11-22-12-13/h6-12,16H,5H2,1-4H3,(H,19,20)
InChIKeyFEOSNOKECUBUBN-UHFFFAOYSA-N
MW317.45 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate

tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate (PubChem CID 70023440) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate
PubChem CID70023440
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Nametert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccccc1-c1ccsc1
InChIInChI=1S/C18H23NO2S/c1-5-16(19-17(20)21-18(2,3)4)15-9-7-6-8-14(15)13-10-11-22-12-13/h6-12,16H,5H2,1-4H3,(H,19,20)
InChIKeyFEOSNOKECUBUBN-UHFFFAOYSA-N
XLogP5.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate (CID 70023440) is tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1ccccc1-c1ccsc1.
What is the InChIKey of tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate?
The InChIKey is FEOSNOKECUBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-5-16(19-17(20)21-18(2,3)4)15-9-7-6-8-14(15)13-10-11-22-12-13/h6-12,16H,5H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate?
tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate has a molecular weight of 317.45 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-thiophen-3-ylphenyl)propyl]carbamate is sourced from PubChem (CID 70023440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).