1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C13H12ClF2NO4S — CID 4032770

IUPAC1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C13H12ClF2NO4S/c14-13(15,16)21-10-3-1-9(2-4-10)17-11-7-22(19,20)6-8(11)5-12(17)18/h1-4,8,11H,5-7H2
InChIKeyWEJWSBQUADDRQO-UHFFFAOYSA-N
MW351.76 g/mol
LogP2.00
Rot. Bonds3

About 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 4032770) has the molecular formula C13H12ClF2NO4S and a molecular weight of 351.76 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID4032770
Molecular FormulaC13H12ClF2NO4S
Molecular Weight351.76 g/mol
Exact Mass351.01
IUPAC Name1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C13H12ClF2NO4S/c14-13(15,16)21-10-3-1-9(2-4-10)17-11-7-22(19,20)6-8(11)5-12(17)18/h1-4,8,11H,5-7H2
InChIKeyWEJWSBQUADDRQO-UHFFFAOYSA-N
XLogP2.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 4032770) is 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is O=C1CC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is WEJWSBQUADDRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO4S/c14-13(15,16)21-10-3-1-9(2-4-10)17-11-7-22(19,20)6-8(11)5-12(17)18/h1-4,8,11H,5-7H2.
What are the key properties of 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 351.76 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro(difluoro)methoxy]phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 4032770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).