ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C18H26N2O3S — CID 97378741

IUPACethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C18H26N2O3S/c1-3-23-17(22)18-7-5-8-19(12-16-6-4-9-24-16)10-15(18)11-20(13-18)14(2)21/h4,6,9,15H,3,5,7-8,10-13H2,1-2H3/t15-,18-/m0/s1
InChIKeySFYJDNHMCLTKMA-YJBOKZPZSA-N
MW350.48 g/mol
LogP2.37
Rot. Bonds4

About ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378741) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378741
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Nameethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C18H26N2O3S/c1-3-23-17(22)18-7-5-8-19(12-16-6-4-9-24-16)10-15(18)11-20(13-18)14(2)21/h4,6,9,15H,3,5,7-8,10-13H2,1-2H3/t15-,18-/m0/s1
InChIKeySFYJDNHMCLTKMA-YJBOKZPZSA-N
XLogP2.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378741) is ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(C(C)=O)C2.
What is the InChIKey of ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is SFYJDNHMCLTKMA-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-3-23-17(22)18-7-5-8-19(12-16-6-4-9-24-16)10-15(18)11-20(13-18)14(2)21/h4,6,9,15H,3,5,7-8,10-13H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).