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

C18H25NO4S — CID 3438239

IUPAC1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCCCCCCOc1cccc(N2C(=O)CC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H25NO4S/c1-2-3-4-5-9-23-16-8-6-7-15(11-16)19-17-13-24(21,22)12-14(17)10-18(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3
InChIKeyQSZVELVPZWZJFZ-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.80
Rot. Bonds7

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

1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 3438239) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID3438239
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCCCCCCOc1cccc(N2C(=O)CC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H25NO4S/c1-2-3-4-5-9-23-16-8-6-7-15(11-16)19-17-13-24(21,22)12-14(17)10-18(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3
InChIKeyQSZVELVPZWZJFZ-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 3438239) is 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is CCCCCCOc1cccc(N2C(=O)CC3CS(=O)(=O)CC32)c1.
What is the InChIKey of 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is QSZVELVPZWZJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-2-3-4-5-9-23-16-8-6-7-15(11-16)19-17-13-24(21,22)12-14(17)10-18(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3.
What are the key properties of 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 351.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 3438239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).