tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate

C28H33N3O6S — CID 59568629

IUPACtert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4c(c3)CS(=O)(=O)C4)cc2)CCOCC1
InChIInChI=1S/C28H33N3O6S/c1-27(2,3)37-26(33)31-28(10-12-36-13-11-28)25(32)30-24(16-29)14-19-4-6-20(7-5-19)21-8-9-22-17-38(34,35)18-23(22)15-21/h4-9,15,24H,10-14,17-18H2,1-3H3,(H,30,32)(H,31,33)/t24-/m0/s1
InChIKeyGKSBRASEVLKNNN-DEOSSOPVSA-N
MW539.65 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate (PubChem CID 59568629) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
PubChem CID59568629
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Nametert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4c(c3)CS(=O)(=O)C4)cc2)CCOCC1
InChIInChI=1S/C28H33N3O6S/c1-27(2,3)37-26(33)31-28(10-12-36-13-11-28)25(32)30-24(16-29)14-19-4-6-20(7-5-19)21-8-9-22-17-38(34,35)18-23(22)15-21/h4-9,15,24H,10-14,17-18H2,1-3H3,(H,30,32)(H,31,33)/t24-/m0/s1
InChIKeyGKSBRASEVLKNNN-DEOSSOPVSA-N
XLogP3.41
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate (CID 59568629) is tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4c(c3)CS(=O)(=O)C4)cc2)CCOCC1.
What is the InChIKey of tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate?
The InChIKey is GKSBRASEVLKNNN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-27(2,3)37-26(33)31-28(10-12-36-13-11-28)25(32)30-24(16-29)14-19-4-6-20(7-5-19)21-8-9-22-17-38(34,35)18-23(22)15-21/h4-9,15,24H,10-14,17-18H2,1-3H3,(H,30,32)(H,31,33)/t24-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate has a molecular weight of 539.65 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 59568629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).