tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate

C24H26ClN3O3S — CID 157213493

IUPACtert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cccc(CC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1
InChIInChI=1S/C24H26ClN3O3S/c1-23(2,3)31-22(30)27-21-28-24(13-17(24)9-10-32-21)16-6-4-5-15(11-16)12-20(29)19-8-7-18(25)14-26-19/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,27,28,30)/t17-,24-/m1/s1
InChIKeyASDOAYKKONGTLN-MZNJEOGPSA-N
MW472.01 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate

tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate (PubChem CID 157213493) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
PubChem CID157213493
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Nametert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cccc(CC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1
InChIInChI=1S/C24H26ClN3O3S/c1-23(2,3)31-22(30)27-21-28-24(13-17(24)9-10-32-21)16-6-4-5-15(11-16)12-20(29)19-8-7-18(25)14-26-19/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,27,28,30)/t17-,24-/m1/s1
InChIKeyASDOAYKKONGTLN-MZNJEOGPSA-N
XLogP5.39
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate (CID 157213493) is tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@]2(c3cccc(CC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1.
What is the InChIKey of tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate?
The InChIKey is ASDOAYKKONGTLN-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-23(2,3)31-22(30)27-21-28-24(13-17(24)9-10-32-21)16-6-4-5-15(11-16)12-20(29)19-8-7-18(25)14-26-19/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,27,28,30)/t17-,24-/m1/s1.
What are the key properties of tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate?
tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate has a molecular weight of 472.01 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate is sourced from PubChem (CID 157213493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).