1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone

C16H24N2O2S — CID 97421627

IUPAC1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccsc3)[C@@H]2C1
InChIInChI=1S/C16H24N2O2S/c1-3-17-9-13-14(10-17)18(6-4-15(13)20-2)16(19)8-12-5-7-21-11-12/h5,7,11,13-15H,3-4,6,8-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyIESDQBOTVCTTTC-ZNMIVQPWSA-N
MW308.45 g/mol
LogP1.86
Rot. Bonds4

About 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone

1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 97421627) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
PubChem CID97421627
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccsc3)[C@@H]2C1
InChIInChI=1S/C16H24N2O2S/c1-3-17-9-13-14(10-17)18(6-4-15(13)20-2)16(19)8-12-5-7-21-11-12/h5,7,11,13-15H,3-4,6,8-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyIESDQBOTVCTTTC-ZNMIVQPWSA-N
XLogP1.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone (CID 97421627) is 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone is CCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccsc3)[C@@H]2C1.
What is the InChIKey of 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is IESDQBOTVCTTTC-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-17-9-13-14(10-17)18(6-4-15(13)20-2)16(19)8-12-5-7-21-11-12/h5,7,11,13-15H,3-4,6,8-10H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone?
1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 308.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97421627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).