tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H22N2O4S — CID 54425337

IUPACtert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1csc(C#N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4S/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)9-11-7-12(8-17)23-10-11/h7,10H,9H2,1-6H3
InChIKeyWDRMWSUJMMRWKZ-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 54425337) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID54425337
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Nametert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1csc(C#N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O4S/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)9-11-7-12(8-17)23-10-11/h7,10H,9H2,1-6H3
InChIKeyWDRMWSUJMMRWKZ-UHFFFAOYSA-N
XLogP4.29
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 54425337) is tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1csc(C#N)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WDRMWSUJMMRWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)9-11-7-12(8-17)23-10-11/h7,10H,9H2,1-6H3.
What are the key properties of tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 338.43 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 54425337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).