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

C18H17NO4S — CID 631208

IUPAC5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H17NO4S/c20-18-10-13-11-24(21,22)12-17(13)19(18)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15/h1-9,13,17H,10-12H2
InChIKeyGDLCPBKSWGLXRT-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.63
Rot. Bonds3

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

5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 631208) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID631208
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H17NO4S/c20-18-10-13-11-24(21,22)12-17(13)19(18)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15/h1-9,13,17H,10-12H2
InChIKeyGDLCPBKSWGLXRT-UHFFFAOYSA-N
XLogP2.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 631208) is 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is O=C1CC2CS(=O)(=O)CC2N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is GDLCPBKSWGLXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-18-10-13-11-24(21,22)12-17(13)19(18)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15/h1-9,13,17H,10-12H2.
What are the key properties of 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 343.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 631208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).