[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone

C17H18N2O3S — CID 125219265

IUPAC[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](Oc2cccnc2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C17H18N2O3S/c20-17(15-6-3-9-23-15)19-11-14(16-13(19)5-2-8-21-16)22-12-4-1-7-18-10-12/h1,3-4,6-7,9-10,13-14,16H,2,5,8,11H2/t13-,14-,16+/m0/s1
InChIKeyNXPBYSHGLZYLNR-OFQRWUPVSA-N
MW330.41 g/mol
LogP2.59
Rot. Bonds3

About [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone

[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone (PubChem CID 125219265) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
PubChem CID125219265
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](Oc2cccnc2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C17H18N2O3S/c20-17(15-6-3-9-23-15)19-11-14(16-13(19)5-2-8-21-16)22-12-4-1-7-18-10-12/h1,3-4,6-7,9-10,13-14,16H,2,5,8,11H2/t13-,14-,16+/m0/s1
InChIKeyNXPBYSHGLZYLNR-OFQRWUPVSA-N
XLogP2.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone (CID 125219265) is [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1C[C@H](Oc2cccnc2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NXPBYSHGLZYLNR-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(15-6-3-9-23-15)19-11-14(16-13(19)5-2-8-21-16)22-12-4-1-7-18-10-12/h1,3-4,6-7,9-10,13-14,16H,2,5,8,11H2/t13-,14-,16+/m0/s1.
What are the key properties of [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 330.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 125219265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).