[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone

C17H19N3O3S2 — CID 154568103

IUPAC[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
SMILESN[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@@H]12
InChIInChI=1S/C17H19N3O3S2/c18-13-10-25(22,23)15-8-20(7-12(13)15)17(21)14-9-24-16(19-14)6-11-4-2-1-3-5-11/h1-5,9,12-13,15H,6-8,10,18H2/t12-,13+,15-/m0/s1
InChIKeyOQYUEOGVPGXAQL-GUTXKFCHSA-N
MW377.49 g/mol
LogP0.93
Rot. Bonds3

About [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone

[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone (PubChem CID 154568103) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
PubChem CID154568103
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
SMILESN[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@@H]12
InChIInChI=1S/C17H19N3O3S2/c18-13-10-25(22,23)15-8-20(7-12(13)15)17(21)14-9-24-16(19-14)6-11-4-2-1-3-5-11/h1-5,9,12-13,15H,6-8,10,18H2/t12-,13+,15-/m0/s1
InChIKeyOQYUEOGVPGXAQL-GUTXKFCHSA-N
XLogP0.93
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

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[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
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(2-benzyl-1,3-thiazol-4-yl)-(3-pyridin-3-ylazetidin-1-yl)methanone
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1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone (CID 154568103) is [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone is N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@@H]12.
What is the InChIKey of [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone?
The InChIKey is OQYUEOGVPGXAQL-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c18-13-10-25(22,23)15-8-20(7-12(13)15)17(21)14-9-24-16(19-14)6-11-4-2-1-3-5-11/h1-5,9,12-13,15H,6-8,10,18H2/t12-,13+,15-/m0/s1.
What are the key properties of [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone?
[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone has a molecular weight of 377.49 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 154568103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).