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

C12H11Cl2NO3S — CID 7290279

IUPAC(3aS,6aS)-1-(2,5-dichlorophenyl)-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(Cl)ccc1Cl
InChIInChI=1S/C12H11Cl2NO3S/c13-8-1-2-9(14)10(4-8)15-11-6-19(17,18)5-7(11)3-12(15)16/h1-2,4,7,11H,3,5-6H2/t7-,11-/m1/s1
InChIKeyUNIOBEYBBRKSMJ-RDDDGLTNSA-N
MW320.20 g/mol
LogP2.14
Rot. Bonds1

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

(3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 7290279) has the molecular formula C12H11Cl2NO3S and a molecular weight of 320.20 g/mol. Its IUPAC name is (3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID7290279
Molecular FormulaC12H11Cl2NO3S
Molecular Weight320.20 g/mol
Exact Mass318.98
IUPAC Name(3aS,6aS)-1-(2,5-dichlorophenyl)-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(Cl)ccc1Cl
InChIInChI=1S/C12H11Cl2NO3S/c13-8-1-2-9(14)10(4-8)15-11-6-19(17,18)5-7(11)3-12(15)16/h1-2,4,7,11H,3,5-6H2/t7-,11-/m1/s1
InChIKeyUNIOBEYBBRKSMJ-RDDDGLTNSA-N
XLogP2.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958938
1-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958960
5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958612
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958931
5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 56807255
(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
N-[(3aS,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39882578
(1R,2R,6S,7S)-4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871846
(2R)-N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 51860879
2-[2-[[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 39882540
2-[2-[[(3aR,6aS)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 39882538
N-[(3aR,6aR)-3-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39740966

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 7290279) is (3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-1-(2,5-dichlorophenyl)-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(Cl)ccc1Cl.
What is the InChIKey of (3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is UNIOBEYBBRKSMJ-RDDDGLTNSA-N. The full InChI is InChI=1S/C12H11Cl2NO3S/c13-8-1-2-9(14)10(4-8)15-11-6-19(17,18)5-7(11)3-12(15)16/h1-2,4,7,11H,3,5-6H2/t7-,11-/m1/s1.
What are the key properties of (3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
(3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 320.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 7290279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).