[(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-methylthiophen-2-yl)methanone

C15H18N4O2S — CID 97369306

IUPAC[(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-methylthiophen-2-yl)methanone
SMILESCc1nc([C@@H]2C[C@H]3CN(C(=O)c4sccc4C)C[C@H]3O2)n[nH]1
InChIInChI=1S/C15H18N4O2S/c1-8-3-4-22-13(8)15(20)19-6-10-5-11(21-12(10)7-19)14-16-9(2)17-18-14/h3-4,10-12H,5-7H2,1-2H3,(H,16,17,18)/t10-,11-,12+/m0/s1
InChIKeyFDNSTGGZRRTLBB-SDDRHHMPSA-N
MW318.40 g/mol
LogP2.09
Rot. Bonds2

About [(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-methylthiophen-2-yl)methanone

[(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-methylthiophen-2-yl)methanone (PubChem CID 97369306) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(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-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(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-methylthiophen-2-yl)methanone
PubChem CID97369306
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name[(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-methylthiophen-2-yl)methanone
SMILESCc1nc([C@@H]2C[C@H]3CN(C(=O)c4sccc4C)C[C@H]3O2)n[nH]1
InChIInChI=1S/C15H18N4O2S/c1-8-3-4-22-13(8)15(20)19-6-10-5-11(21-12(10)7-19)14-16-9(2)17-18-14/h3-4,10-12H,5-7H2,1-2H3,(H,16,17,18)/t10-,11-,12+/m0/s1
InChIKeyFDNSTGGZRRTLBB-SDDRHHMPSA-N
XLogP2.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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-methylthiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-methylthiophen-2-yl)methanone?
The IUPAC name of [(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-methylthiophen-2-yl)methanone (CID 97369306) is [(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-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(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-methylthiophen-2-yl)methanone?
The canonical SMILES for [(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-methylthiophen-2-yl)methanone is Cc1nc([C@@H]2C[C@H]3CN(C(=O)c4sccc4C)C[C@H]3O2)n[nH]1.
What is the InChIKey of [(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-methylthiophen-2-yl)methanone?
The InChIKey is FDNSTGGZRRTLBB-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-8-3-4-22-13(8)15(20)19-6-10-5-11(21-12(10)7-19)14-16-9(2)17-18-14/h3-4,10-12H,5-7H2,1-2H3,(H,16,17,18)/t10-,11-,12+/m0/s1.
What are the key properties of [(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-methylthiophen-2-yl)methanone?
[(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-methylthiophen-2-yl)methanone has a molecular weight of 318.40 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97369306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).