(E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H19N3O3S — CID 125220951

IUPAC(E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1noc([C@@H]2COC[C@@H]3CN(C(=O)/C=C/c4cccs4)C[C@@H]32)n1
InChIInChI=1S/C17H19N3O3S/c1-11-18-17(23-19-11)15-10-22-9-12-7-20(8-14(12)15)16(21)5-4-13-3-2-6-24-13/h2-6,12,14-15H,7-10H2,1H3/b5-4+/t12-,14-,15+/m0/s1
InChIKeyUVTARAGZDLVYJP-LMWGVWCVSA-N
MW345.42 g/mol
LogP2.34
Rot. Bonds3

About (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 125220951) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID125220951
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1noc([C@@H]2COC[C@@H]3CN(C(=O)/C=C/c4cccs4)C[C@@H]32)n1
InChIInChI=1S/C17H19N3O3S/c1-11-18-17(23-19-11)15-10-22-9-12-7-20(8-14(12)15)16(21)5-4-13-3-2-6-24-13/h2-6,12,14-15H,7-10H2,1H3/b5-4+/t12-,14-,15+/m0/s1
InChIKeyUVTARAGZDLVYJP-LMWGVWCVSA-N
XLogP2.34
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Related Compounds

[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 124808316
[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 97387625
1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone
CID 97364641
(E)-1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72696380
(3S,3aR,6aR)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124809106
(Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129447759
N-[[(3S,3aR,7aR)-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 131689161
(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 121187306
(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 71796284
2-[4-(3-thiophen-2-ylprop-2-enoyl)morpholin-2-yl]acetic acid
CID 77133331
(E)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699
N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835824

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 125220951) is (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1noc([C@@H]2COC[C@@H]3CN(C(=O)/C=C/c4cccs4)C[C@@H]32)n1.
What is the InChIKey of (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UVTARAGZDLVYJP-LMWGVWCVSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-18-17(23-19-11)15-10-22-9-12-7-20(8-14(12)15)16(21)5-4-13-3-2-6-24-13/h2-6,12,14-15H,7-10H2,1H3/b5-4+/t12-,14-,15+/m0/s1.
What are the key properties of (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 345.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 125220951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).