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

C16H18N4O2S — CID 97369317

IUPAC(E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1nc([C@@H]2C[C@H]3CN(C(=O)/C=C/c4cccs4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C16H18N4O2S/c1-10-17-16(19-18-10)13-7-11-8-20(9-14(11)22-13)15(21)5-4-12-3-2-6-23-12/h2-6,11,13-14H,7-9H2,1H3,(H,17,18,19)/b5-4+/t11-,13-,14+/m0/s1
InChIKeyRGZVTMLLHXIYKM-BGTUOCILSA-N
MW330.41 g/mol
LogP2.18
Rot. Bonds3

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

(E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 97369317) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID97369317
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1nc([C@@H]2C[C@H]3CN(C(=O)/C=C/c4cccs4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C16H18N4O2S/c1-10-17-16(19-18-10)13-7-11-8-20(9-14(11)22-13)15(21)5-4-12-3-2-6-23-12/h2-6,11,13-14H,7-9H2,1H3,(H,17,18,19)/b5-4+/t11-,13-,14+/m0/s1
InChIKeyRGZVTMLLHXIYKM-BGTUOCILSA-N
XLogP2.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 97369317) is (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1nc([C@@H]2C[C@H]3CN(C(=O)/C=C/c4cccs4)C[C@H]3O2)n[nH]1.
What is the InChIKey of (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is RGZVTMLLHXIYKM-BGTUOCILSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-17-16(19-18-10)13-7-11-8-20(9-14(11)22-13)15(21)5-4-12-3-2-6-23-12/h2-6,11,13-14H,7-9H2,1H3,(H,17,18,19)/b5-4+/t11-,13-,14+/m0/s1.
What are the key properties of (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 330.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 97369317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).