[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone

C19H19FN2O3S — CID 126798892

IUPAC[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone
SMILESO=C(c1ccccc1Nc1ccc(F)cc1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1
InChIInChI=1S/C19H19FN2O3S/c20-14-5-7-15(8-6-14)21-17-4-2-1-3-16(17)19(23)22-11-13-9-10-26(24,25)18(13)12-22/h1-8,13,18,21H,9-12H2/t13-,18+/m0/s1
InChIKeyHORLIOBLYDSVLD-SCLBCKFNSA-N
MW374.44 g/mol
LogP2.83
Rot. Bonds3

About [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone

[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone (PubChem CID 126798892) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone
PubChem CID126798892
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone
SMILESO=C(c1ccccc1Nc1ccc(F)cc1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1
InChIInChI=1S/C19H19FN2O3S/c20-14-5-7-15(8-6-14)21-17-4-2-1-3-16(17)19(23)22-11-13-9-10-26(24,25)18(13)12-22/h1-8,13,18,21H,9-12H2/t13-,18+/m0/s1
InChIKeyHORLIOBLYDSVLD-SCLBCKFNSA-N
XLogP2.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride
CID 120656529
[2-(4-fluoroanilino)phenyl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 30890047
(4-fluorophenyl)-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]methanone
CID 46472653
(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635435
[2-(4-fluoroanilino)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)morpholin-4-yl]methanone
CID 126799769
(4-aminopiperidin-1-yl)-(2-anilinophenyl)methanone
CID 119373306
(2-anilinophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112843416
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 2313287
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone
CID 176801932
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
CID 119635753

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone?
The IUPAC name of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone (CID 126798892) is [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone.
What is the SMILES notation for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone?
The canonical SMILES for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone is O=C(c1ccccc1Nc1ccc(F)cc1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1.
What is the InChIKey of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone?
The InChIKey is HORLIOBLYDSVLD-SCLBCKFNSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-14-5-7-15(8-6-14)21-17-4-2-1-3-16(17)19(23)22-11-13-9-10-26(24,25)18(13)12-22/h1-8,13,18,21H,9-12H2/t13-,18+/m0/s1.
What are the key properties of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone?
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone has a molecular weight of 374.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone is sourced from PubChem (CID 126798892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).