(3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C18H22N2O2S — CID 124912698

IUPAC(3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccsc1CN1C[C@H]2[C@@H](COc3ccncc3)CO[C@H]2C1
InChIInChI=1S/C18H22N2O2S/c1-13-4-7-23-18(13)10-20-8-16-14(12-22-17(16)9-20)11-21-15-2-5-19-6-3-15/h2-7,14,16-17H,8-12H2,1H3/t14-,16-,17-/m0/s1
InChIKeyZFNCDBKVEXEACW-XIRDDKMYSA-N
MW330.45 g/mol
LogP2.98
Rot. Bonds5

About (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 124912698) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID124912698
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccsc1CN1C[C@H]2[C@@H](COc3ccncc3)CO[C@H]2C1
InChIInChI=1S/C18H22N2O2S/c1-13-4-7-23-18(13)10-20-8-16-14(12-22-17(16)9-20)11-21-15-2-5-19-6-3-15/h2-7,14,16-17H,8-12H2,1H3/t14-,16-,17-/m0/s1
InChIKeyZFNCDBKVEXEACW-XIRDDKMYSA-N
XLogP2.98
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 124912698) is (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1ccsc1CN1C[C@H]2[C@@H](COc3ccncc3)CO[C@H]2C1.
What is the InChIKey of (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is ZFNCDBKVEXEACW-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-4-7-23-18(13)10-20-8-16-14(12-22-17(16)9-20)11-21-15-2-5-19-6-3-15/h2-7,14,16-17H,8-12H2,1H3/t14-,16-,17-/m0/s1.
What are the key properties of (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 330.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 124912698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).