(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione

C26H26FNO2S — CID 71010504

IUPAC(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione
SMILESC[C@H]1SC(=O)[C@@H]2C[C@@H]3CC(=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C26H26FNO2S/c1-15-25-23(22-10-8-21(29)12-18(22)13-24(25)26(30)31-15)9-7-20-6-5-17(14-28-20)16-3-2-4-19(27)11-16/h2-7,9,11,14-15,18,22-25H,8,10,12-13H2,1H3/b9-7+/t15-,18+,22-,23+,24-,25+/m1/s1
InChIKeyLMMLZHIXAXYIND-XOEPROTISA-N
MW435.56 g/mol
LogP5.80
Rot. Bonds3

About (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione

(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione (PubChem CID 71010504) has the molecular formula C26H26FNO2S and a molecular weight of 435.56 g/mol. Its IUPAC name is (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione.

Molecular Properties

Compound Name(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione
PubChem CID71010504
Molecular FormulaC26H26FNO2S
Molecular Weight435.56 g/mol
Exact Mass435.17
IUPAC Name(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione
SMILESC[C@H]1SC(=O)[C@@H]2C[C@@H]3CC(=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIInChI=1S/C26H26FNO2S/c1-15-25-23(22-10-8-21(29)12-18(22)13-24(25)26(30)31-15)9-7-20-6-5-17(14-28-20)16-3-2-4-19(27)11-16/h2-7,9,11,14-15,18,22-25H,8,10,12-13H2,1H3/b9-7+/t15-,18+,22-,23+,24-,25+/m1/s1
InChIKeyLMMLZHIXAXYIND-XOEPROTISA-N
XLogP5.80
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione?
The IUPAC name of (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione (CID 71010504) is (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione.
What is the SMILES notation for (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione?
The canonical SMILES for (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione is C[C@H]1SC(=O)[C@@H]2C[C@@H]3CC(=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12.
What is the InChIKey of (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione?
The InChIKey is LMMLZHIXAXYIND-XOEPROTISA-N. The full InChI is InChI=1S/C26H26FNO2S/c1-15-25-23(22-10-8-21(29)12-18(22)13-24(25)26(30)31-15)9-7-20-6-5-17(14-28-20)16-3-2-4-19(27)11-16/h2-7,9,11,14-15,18,22-25H,8,10,12-13H2,1H3/b9-7+/t15-,18+,22-,23+,24-,25+/m1/s1.
What are the key properties of (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione?
(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione has a molecular weight of 435.56 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydronaphtho[2,3-c]thiophene-3,6-dione is sourced from PubChem (CID 71010504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).