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

C17H17FN2OS — CID 97378473

IUPAC(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@@H]2[C@H](CCN2Cc2ccc(F)cc2)N1c1ccsc1
InChIInChI=1S/C17H17FN2OS/c18-13-3-1-12(2-4-13)10-19-7-5-15-16(19)9-17(21)20(15)14-6-8-22-11-14/h1-4,6,8,11,15-16H,5,7,9-10H2/t15-,16+/m0/s1
InChIKeyWJQCFYLJDSIQQN-JKSUJKDBSA-N
MW316.40 g/mol
LogP3.27
Rot. Bonds3

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

(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378473) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378473
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@@H]2[C@H](CCN2Cc2ccc(F)cc2)N1c1ccsc1
InChIInChI=1S/C17H17FN2OS/c18-13-3-1-12(2-4-13)10-19-7-5-15-16(19)9-17(21)20(15)14-6-8-22-11-14/h1-4,6,8,11,15-16H,5,7,9-10H2/t15-,16+/m0/s1
InChIKeyWJQCFYLJDSIQQN-JKSUJKDBSA-N
XLogP3.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97378473) is (3aS,6aR)-1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C1C[C@@H]2[C@H](CCN2Cc2ccc(F)cc2)N1c1ccsc1.
What is the InChIKey of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is WJQCFYLJDSIQQN-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H17FN2OS/c18-13-3-1-12(2-4-13)10-19-7-5-15-16(19)9-17(21)20(15)14-6-8-22-11-14/h1-4,6,8,11,15-16H,5,7,9-10H2/t15-,16+/m0/s1.
What are the key properties of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 316.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97378473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).