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

C14H15N3OS2 — CID 124791522

IUPAC(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@@H]2CN(Cc3nccs3)C[C@@H]2CN1c1ccsc1
InChIInChI=1S/C14H15N3OS2/c18-14-12-7-16(8-13-15-2-4-20-13)5-10(12)6-17(14)11-1-3-19-9-11/h1-4,9-10,12H,5-8H2/t10-,12-/m1/s1
InChIKeyDRWZUZSLLJOTLC-ZYHUDNBSSA-N
MW305.43 g/mol
LogP2.30
Rot. Bonds3

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

(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124791522) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124791522
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@@H]2CN(Cc3nccs3)C[C@@H]2CN1c1ccsc1
InChIInChI=1S/C14H15N3OS2/c18-14-12-7-16(8-13-15-2-4-20-13)5-10(12)6-17(14)11-1-3-19-9-11/h1-4,9-10,12H,5-8H2/t10-,12-/m1/s1
InChIKeyDRWZUZSLLJOTLC-ZYHUDNBSSA-N
XLogP2.30
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124791522) is (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C1[C@@H]2CN(Cc3nccs3)C[C@@H]2CN1c1ccsc1.
What is the InChIKey of (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is DRWZUZSLLJOTLC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H15N3OS2/c18-14-12-7-16(8-13-15-2-4-20-13)5-10(12)6-17(14)11-1-3-19-9-11/h1-4,9-10,12H,5-8H2/t10-,12-/m1/s1.
What are the key properties of (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 305.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124791522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).