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

C14H13N3O2S2 — CID 97386389

IUPAC(3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C14H13N3O2S2/c18-13-5-12-11(17(13)9-2-4-20-6-9)1-3-16(12)14(19)10-7-21-8-15-10/h2,4,6-8,11-12H,1,3,5H2/t11-,12+/m1/s1
InChIKeyPRHFAJFZESUFKH-NEPJUHHUSA-N
MW319.41 g/mol
LogP2.22
Rot. Bonds2

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

(3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97386389) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97386389
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name(3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C14H13N3O2S2/c18-13-5-12-11(17(13)9-2-4-20-6-9)1-3-16(12)14(19)10-7-21-8-15-10/h2,4,6-8,11-12H,1,3,5H2/t11-,12+/m1/s1
InChIKeyPRHFAJFZESUFKH-NEPJUHHUSA-N
XLogP2.22
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97386389) is (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1.
What is the InChIKey of (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is PRHFAJFZESUFKH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c18-13-5-12-11(17(13)9-2-4-20-6-9)1-3-16(12)14(19)10-7-21-8-15-10/h2,4,6-8,11-12H,1,3,5H2/t11-,12+/m1/s1.
What are the key properties of (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 319.41 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(1,3-thiazole-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97386389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).