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

C15H14N4O2S — CID 97403914

IUPAC(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C(c1ccnnc1)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C15H14N4O2S/c20-14-7-13-12(19(14)11-3-6-22-9-11)2-5-18(13)15(21)10-1-4-16-17-8-10/h1,3-4,6,8-9,12-13H,2,5,7H2/t12-,13+/m0/s1
InChIKeyLFSHJWRMCQZESZ-QWHCGFSZSA-N
MW314.37 g/mol
LogP1.56
Rot. Bonds2

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

(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97403914) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is (3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97403914
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C(c1ccnnc1)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C15H14N4O2S/c20-14-7-13-12(19(14)11-3-6-22-9-11)2-5-18(13)15(21)10-1-4-16-17-8-10/h1,3-4,6,8-9,12-13H,2,5,7H2/t12-,13+/m0/s1
InChIKeyLFSHJWRMCQZESZ-QWHCGFSZSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124913216
4-pyrimidin-5-yl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078174
(3aS,6aR)-1-(3-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386390
(3aR,6aS)-1-(2-methylbenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98777156
(3aR,6aS)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124893542
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378477
1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863231
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378491
(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98777155
(3aS,6aR)-1-(5-methylpyridine-3-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386378
(3aR,6aR)-4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97402359
4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131650360

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97403914) is (3aS,6aR)-1-(pyridazine-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 (3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C(c1ccnnc1)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1.
What is the InChIKey of (3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is LFSHJWRMCQZESZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H14N4O2S/c20-14-7-13-12(19(14)11-3-6-22-9-11)2-5-18(13)15(21)10-1-4-16-17-8-10/h1,3-4,6,8-9,12-13H,2,5,7H2/t12-,13+/m0/s1.
What are the key properties of (3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 314.37 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97403914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).