(3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C18H15FN2O6S — CID 1242498

IUPAC(3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O6S/c19-12-1-3-15(4-2-12)27-16-7-13(6-14(8-16)21(23)24)20-17-10-28(25,26)9-11(17)5-18(20)22/h1-4,6-8,11,17H,5,9-10H2/t11-,17-/m0/s1
InChIKeyXWVBLRRMMCHTJB-GTNSWQLSSA-N
MW406.39 g/mol
LogP2.68
Rot. Bonds4

About (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

(3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 1242498) has the molecular formula C18H15FN2O6S and a molecular weight of 406.39 g/mol. Its IUPAC name is (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID1242498
Molecular FormulaC18H15FN2O6S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Name(3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O6S/c19-12-1-3-15(4-2-12)27-16-7-13(6-14(8-16)21(23)24)20-17-10-28(25,26)9-11(17)5-18(20)22/h1-4,6-8,11,17H,5,9-10H2/t11-,17-/m0/s1
InChIKeyXWVBLRRMMCHTJB-GTNSWQLSSA-N
XLogP2.68
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluorophenoxy)-5-nitrophenyl]tetrahydro-1H-thieno[3,4-b]pyrrol-2(3H)-one 5,5-dioxide
CID 3935033
(3aS,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 1242496
(3aR,6aS)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 6553286
(3aS,6aS)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7290867
1-(3-methoxyphenyl)-3-(3-nitrophenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 4749616
(3aS,6aR)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 1826752
(3aR,6aR)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 1826753
1-[3-(hexyloxy)phenyl]tetrahydro-1H-thieno[3,4-b]pyrrol-2(3H)-one 5,5-dioxide
CID 3438239
(3aS,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7109139
(3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7109140
(3aS,6aS)-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221066
Rel-(3AR,6AS)-1-(3-methoxyphenyl)-3-(3-nitrophenyl)tetrahydro-1H-thieno[3,4-D]imidazol-2(3H)-one 5,5-dioxide
CID 7221067

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 1242498) is (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is XWVBLRRMMCHTJB-GTNSWQLSSA-N. The full InChI is InChI=1S/C18H15FN2O6S/c19-12-1-3-15(4-2-12)27-16-7-13(6-14(8-16)21(23)24)20-17-10-28(25,26)9-11(17)5-18(20)22/h1-4,6-8,11,17H,5,9-10H2/t11-,17-/m0/s1.
What are the key properties of (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
(3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 406.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[3-(4-fluorophenoxy)-5-nitrophenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 1242498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).