N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide

C14H18N4O3S2 — CID 133265536

IUPACN-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide
SMILESCc1cc2c(N[C@@H]3[C@@H]4CCO[C@@H]4[C@H]3NS(C)(=O)=O)ncnc2s1
InChIInChI=1S/C14H18N4O3S2/c1-7-5-9-13(15-6-16-14(9)22-7)17-10-8-3-4-21-12(8)11(10)18-23(2,19)20/h5-6,8,10-12,18H,3-4H2,1-2H3,(H,15,16,17)/t8-,10+,11-,12-/m0/s1
InChIKeyFRBUPEJSJKUROD-IELRGYKMSA-N
MW354.46 g/mol
LogP1.12
Rot. Bonds4

About N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide

N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide (PubChem CID 133265536) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide
PubChem CID133265536
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC NameN-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide
SMILESCc1cc2c(N[C@@H]3[C@@H]4CCO[C@@H]4[C@H]3NS(C)(=O)=O)ncnc2s1
InChIInChI=1S/C14H18N4O3S2/c1-7-5-9-13(15-6-16-14(9)22-7)17-10-8-3-4-21-12(8)11(10)18-23(2,19)20/h5-6,8,10-12,18H,3-4H2,1-2H3,(H,15,16,17)/t8-,10+,11-,12-/m0/s1
InChIKeyFRBUPEJSJKUROD-IELRGYKMSA-N
XLogP1.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide?
The IUPAC name of N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide (CID 133265536) is N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide is Cc1cc2c(N[C@@H]3[C@@H]4CCO[C@@H]4[C@H]3NS(C)(=O)=O)ncnc2s1.
What is the InChIKey of N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide?
The InChIKey is FRBUPEJSJKUROD-IELRGYKMSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-7-5-9-13(15-6-16-14(9)22-7)17-10-8-3-4-21-12(8)11(10)18-23(2,19)20/h5-6,8,10-12,18H,3-4H2,1-2H3,(H,15,16,17)/t8-,10+,11-,12-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide?
N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide has a molecular weight of 354.46 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-6-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 133265536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).