3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C15H18N2O4S — CID 23739537

IUPAC3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESC=CCN1C(=O)N(c2cccc(OC)c2)C2CS(=O)(=O)CC21
InChIInChI=1S/C15H18N2O4S/c1-3-7-16-13-9-22(19,20)10-14(13)17(15(16)18)11-5-4-6-12(8-11)21-2/h3-6,8,13-14H,1,7,9-10H2,2H3
InChIKeyQZPQDDANXQWCNB-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.29
Rot. Bonds4

About 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 23739537) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID23739537
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESC=CCN1C(=O)N(c2cccc(OC)c2)C2CS(=O)(=O)CC21
InChIInChI=1S/C15H18N2O4S/c1-3-7-16-13-9-22(19,20)10-14(13)17(15(16)18)11-5-4-6-12(8-11)21-2/h3-6,8,13-14H,1,7,9-10H2,2H3
InChIKeyQZPQDDANXQWCNB-UHFFFAOYSA-N
XLogP1.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 23739537) is 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is C=CCN1C(=O)N(c2cccc(OC)c2)C2CS(=O)(=O)CC21.
What is the InChIKey of 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is QZPQDDANXQWCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-7-16-13-9-22(19,20)10-14(13)17(15(16)18)11-5-4-6-12(8-11)21-2/h3-6,8,13-14H,1,7,9-10H2,2H3.
What are the key properties of 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 322.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 23739537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).