[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone

C19H22N2O3S — CID 97421159

IUPAC[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
SMILESCc1cccc(COC[C@]23COC[C@H]2CN(C(=O)c2ccsc2)C3)n1
InChIInChI=1S/C19H22N2O3S/c1-14-3-2-4-17(20-14)9-24-13-19-11-21(7-16(19)8-23-12-19)18(22)15-5-6-25-10-15/h2-6,10,16H,7-9,11-13H2,1H3/t16-,19+/m1/s1
InChIKeyPHWRURCKZFTIRP-APWZRJJASA-N
MW358.46 g/mol
LogP2.76
Rot. Bonds5

About [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone

[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone (PubChem CID 97421159) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
PubChem CID97421159
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
SMILESCc1cccc(COC[C@]23COC[C@H]2CN(C(=O)c2ccsc2)C3)n1
InChIInChI=1S/C19H22N2O3S/c1-14-3-2-4-17(20-14)9-24-13-19-11-21(7-16(19)8-23-12-19)18(22)15-5-6-25-10-15/h2-6,10,16H,7-9,11-13H2,1H3/t16-,19+/m1/s1
InChIKeyPHWRURCKZFTIRP-APWZRJJASA-N
XLogP2.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone (CID 97421159) is [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone is Cc1cccc(COC[C@]23COC[C@H]2CN(C(=O)c2ccsc2)C3)n1.
What is the InChIKey of [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The InChIKey is PHWRURCKZFTIRP-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14-3-2-4-17(20-14)9-24-13-19-11-21(7-16(19)8-23-12-19)18(22)15-5-6-25-10-15/h2-6,10,16H,7-9,11-13H2,1H3/t16-,19+/m1/s1.
What are the key properties of [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone has a molecular weight of 358.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97421159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).