(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C15H16N2OS2 — CID 97376779

IUPAC(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@H]2CN(Cc3ccsc3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C15H16N2OS2/c18-15-14-8-16(5-11-1-3-19-9-11)6-12(14)7-17(15)13-2-4-20-10-13/h1-4,9-10,12,14H,5-8H2/t12-,14-/m0/s1
InChIKeyBVBHKXCUQBZQSJ-JSGCOSHPSA-N
MW304.44 g/mol
LogP2.90
Rot. Bonds3

About (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376779) has the molecular formula C15H16N2OS2 and a molecular weight of 304.44 g/mol. Its IUPAC name is (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376779
Molecular FormulaC15H16N2OS2
Molecular Weight304.44 g/mol
Exact Mass304.07
IUPAC Name(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@H]2CN(Cc3ccsc3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C15H16N2OS2/c18-15-14-8-16(5-11-1-3-19-9-11)6-12(14)7-17(15)13-2-4-20-10-13/h1-4,9-10,12,14H,5-8H2/t12-,14-/m0/s1
InChIKeyBVBHKXCUQBZQSJ-JSGCOSHPSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376779) is (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C1[C@H]2CN(Cc3ccsc3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is BVBHKXCUQBZQSJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H16N2OS2/c18-15-14-8-16(5-11-1-3-19-9-11)6-12(14)7-17(15)13-2-4-20-10-13/h1-4,9-10,12,14H,5-8H2/t12-,14-/m0/s1.
What are the key properties of (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 304.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-thiophen-3-yl-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).