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

C18H17FN2O2S — CID 98777155

IUPAC(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C(Cc1cccc(F)c1)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C18H17FN2O2S/c19-13-3-1-2-12(8-13)9-17(22)20-6-4-15-16(20)10-18(23)21(15)14-5-7-24-11-14/h1-3,5,7-8,11,15-16H,4,6,9-10H2/t15-,16+/m0/s1
InChIKeyVQPIBTQHECSMRQ-JKSUJKDBSA-N
MW344.41 g/mol
LogP2.84
Rot. Bonds3

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

(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 98777155) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is (3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID98777155
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C(Cc1cccc(F)c1)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C18H17FN2O2S/c19-13-3-1-2-12(8-13)9-17(22)20-6-4-15-16(20)10-18(23)21(15)14-5-7-24-11-14/h1-3,5,7-8,11,15-16H,4,6,9-10H2/t15-,16+/m0/s1
InChIKeyVQPIBTQHECSMRQ-JKSUJKDBSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (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) is (3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-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-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C(Cc1cccc(F)c1)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1.
What is the InChIKey of (3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is VQPIBTQHECSMRQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-13-3-1-2-12(8-13)9-17(22)20-6-4-15-16(20)10-18(23)21(15)14-5-7-24-11-14/h1-3,5,7-8,11,15-16H,4,6,9-10H2/t15-,16+/m0/s1.
What are the key properties of (3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 344.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 98777155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).