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

C17H16N2O4S — CID 56807255

IUPAC5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C17H16N2O4S/c20-17-8-12-10-24(21,22)11-16(12)19(17)13-2-1-3-15(9-13)23-14-4-6-18-7-5-14/h1-7,9,12,16H,8,10-11H2
InChIKeyZVEQDZOWJCVBPW-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.02
Rot. Bonds3

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

5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 56807255) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID56807255
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C17H16N2O4S/c20-17-8-12-10-24(21,22)11-16(12)19(17)13-2-1-3-15(9-13)23-14-4-6-18-7-5-14/h1-7,9,12,16H,8,10-11H2
InChIKeyZVEQDZOWJCVBPW-UHFFFAOYSA-N
XLogP2.02
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 56807255) is 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is O=C1CC2CS(=O)(=O)CC2N1c1cccc(Oc2ccncc2)c1.
What is the InChIKey of 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is ZVEQDZOWJCVBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-17-8-12-10-24(21,22)11-16(12)19(17)13-2-1-3-15(9-13)23-14-4-6-18-7-5-14/h1-7,9,12,16H,8,10-11H2.
What are the key properties of 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 344.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-1-(3-pyridin-4-yloxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 56807255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).