tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate

C18H24ClNO2S — CID 70329210

IUPACtert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1=CC(Cc2ccccc2Cl)CS1
InChIInChI=1S/C18H24ClNO2S/c1-18(2,3)22-17(21)20-9-8-15-11-13(12-23-15)10-14-6-4-5-7-16(14)19/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,21)
InChIKeyQIYFYEYSSSTTIR-UHFFFAOYSA-N
MW353.92 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate

tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate (PubChem CID 70329210) has the molecular formula C18H24ClNO2S and a molecular weight of 353.92 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate
PubChem CID70329210
Molecular FormulaC18H24ClNO2S
Molecular Weight353.92 g/mol
Exact Mass353.12
IUPAC Nametert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1=CC(Cc2ccccc2Cl)CS1
InChIInChI=1S/C18H24ClNO2S/c1-18(2,3)22-17(21)20-9-8-15-11-13(12-23-15)10-14-6-4-5-7-16(14)19/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,21)
InChIKeyQIYFYEYSSSTTIR-UHFFFAOYSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate (CID 70329210) is tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1=CC(Cc2ccccc2Cl)CS1.
What is the InChIKey of tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate?
The InChIKey is QIYFYEYSSSTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2S/c1-18(2,3)22-17(21)20-9-8-15-11-13(12-23-15)10-14-6-4-5-7-16(14)19/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate has a molecular weight of 353.92 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate is sourced from PubChem (CID 70329210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).