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

C17H15FN2O2S — CID 98777157

IUPAC(3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C(c1ccccc1F)N1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C17H15FN2O2S/c18-13-4-2-1-3-12(13)17(22)19-7-5-14-15(19)9-16(21)20(14)11-6-8-23-10-11/h1-4,6,8,10,14-15H,5,7,9H2/t14-,15+/m1/s1
InChIKeyBEFRQBIRLZEAMY-CABCVRRESA-N
MW330.38 g/mol
LogP2.91
Rot. Bonds2

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

(3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 98777157) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is (3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID98777157
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name(3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C(c1ccccc1F)N1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C17H15FN2O2S/c18-13-4-2-1-3-12(13)17(22)19-7-5-14-15(19)9-16(21)20(14)11-6-8-23-10-11/h1-4,6,8,10,14-15H,5,7,9H2/t14-,15+/m1/s1
InChIKeyBEFRQBIRLZEAMY-CABCVRRESA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 98777157) is (3aR,6aS)-1-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C(c1ccccc1F)N1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1.
What is the InChIKey of (3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is BEFRQBIRLZEAMY-CABCVRRESA-N. The full InChI is InChI=1S/C17H15FN2O2S/c18-13-4-2-1-3-12(13)17(22)19-7-5-14-15(19)9-16(21)20(14)11-6-8-23-10-11/h1-4,6,8,10,14-15H,5,7,9H2/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 330.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 98777157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).