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

C16H25N3O4S2 — CID 97378735

IUPACethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C16H25N3O4S2/c1-3-23-15(20)16-5-4-7-18(11-14-17-6-8-24-14)9-13(16)10-19(12-16)25(2,21)22/h6,8,13H,3-5,7,9-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyGURRFRUERWYHAC-BBRMVZONSA-N
MW387.53 g/mol
LogP1.18
Rot. Bonds5

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

ethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378735) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378735
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC Nameethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C16H25N3O4S2/c1-3-23-15(20)16-5-4-7-18(11-14-17-6-8-24-14)9-13(16)10-19(12-16)25(2,21)22/h6,8,13H,3-5,7,9-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyGURRFRUERWYHAC-BBRMVZONSA-N
XLogP1.18
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-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-methylsulfonyl-5-(1,3-thiazol-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-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378735) is ethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-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-methylsulfonyl-5-(1,3-thiazol-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-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(S(C)(=O)=O)C2.
What is the InChIKey of ethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is GURRFRUERWYHAC-BBRMVZONSA-N. The full InChI is InChI=1S/C16H25N3O4S2/c1-3-23-15(20)16-5-4-7-18(11-14-17-6-8-24-14)9-13(16)10-19(12-16)25(2,21)22/h6,8,13H,3-5,7,9-12H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 387.53 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).