[(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

C15H17N3OS2 — CID 97377019

IUPAC[(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H]2CN(Cc3cccs3)C[C@H]2C1
InChIInChI=1S/C15H17N3OS2/c19-15(14-9-20-10-16-14)18-6-11-4-17(5-12(11)7-18)8-13-2-1-3-21-13/h1-3,9-12H,4-8H2/t11-,12+
InChIKeyIJLOLRJWONVDFE-TXEJJXNPSA-N
MW319.45 g/mol
LogP2.41
Rot. Bonds3

About [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

[(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97377019) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97377019
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name[(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H]2CN(Cc3cccs3)C[C@H]2C1
InChIInChI=1S/C15H17N3OS2/c19-15(14-9-20-10-16-14)18-6-11-4-17(5-12(11)7-18)8-13-2-1-3-21-13/h1-3,9-12H,4-8H2/t11-,12+
InChIKeyIJLOLRJWONVDFE-TXEJJXNPSA-N
XLogP2.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (CID 97377019) is [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1C[C@H]2CN(Cc3cccs3)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is IJLOLRJWONVDFE-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H17N3OS2/c19-15(14-9-20-10-16-14)18-6-11-4-17(5-12(11)7-18)8-13-2-1-3-21-13/h1-3,9-12H,4-8H2/t11-,12+.
What are the key properties of [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
[(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 319.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-(thiophen-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97377019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).