1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C22H26N2O4S — CID 18591227

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCOc1ccc(N2C(=O)N(Cc3cc(C)ccc3C)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-28-19-9-7-18(8-10-19)24-21-14-29(26,27)13-20(21)23(22(24)25)12-17-11-15(2)5-6-16(17)3/h5-11,20-21H,4,12-14H2,1-3H3
InChIKeyWDKPOBVGUDJPGB-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.31
Rot. Bonds5

About 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 18591227) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID18591227
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCOc1ccc(N2C(=O)N(Cc3cc(C)ccc3C)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-28-19-9-7-18(8-10-19)24-21-14-29(26,27)13-20(21)23(22(24)25)12-17-11-15(2)5-6-16(17)3/h5-11,20-21H,4,12-14H2,1-3H3
InChIKeyWDKPOBVGUDJPGB-UHFFFAOYSA-N
XLogP3.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 18591227) is 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCOc1ccc(N2C(=O)N(Cc3cc(C)ccc3C)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is WDKPOBVGUDJPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-28-19-9-7-18(8-10-19)24-21-14-29(26,27)13-20(21)23(22(24)25)12-17-11-15(2)5-6-16(17)3/h5-11,20-21H,4,12-14H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 414.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 18591227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).