2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide

C22H25N3O5S — CID 20936706

IUPAC2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCOc1ccc(N2C(=O)N(CC(=O)Nc3cccc(C)c3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C22H25N3O5S/c1-3-30-18-9-7-17(8-10-18)25-20-14-31(28,29)13-19(20)24(22(25)27)12-21(26)23-16-6-4-5-15(2)11-16/h4-11,19-20H,3,12-14H2,1-2H3,(H,23,26)
InChIKeyDSCBFTYHSCOIAJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.44
Rot. Bonds6

About 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide

2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 20936706) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID20936706
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCOc1ccc(N2C(=O)N(CC(=O)Nc3cccc(C)c3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C22H25N3O5S/c1-3-30-18-9-7-17(8-10-18)25-20-14-31(28,29)13-19(20)24(22(25)27)12-21(26)23-16-6-4-5-15(2)11-16/h4-11,19-20H,3,12-14H2,1-2H3,(H,23,26)
InChIKeyDSCBFTYHSCOIAJ-UHFFFAOYSA-N
XLogP2.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide (CID 20936706) is 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide is CCOc1ccc(N2C(=O)N(CC(=O)Nc3cccc(C)c3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is DSCBFTYHSCOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-3-30-18-9-7-17(8-10-18)25-20-14-31(28,29)13-19(20)24(22(25)27)12-21(26)23-16-6-4-5-15(2)11-16/h4-11,19-20H,3,12-14H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide?
2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 443.53 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 20936706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).