methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate

C22H24N2O6S2 — CID 18591426

IUPACmethyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(SC)c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C22H24N2O6S2/c1-29-20-8-7-14(21(25)30-2)9-15(20)11-23-18-12-32(27,28)13-19(18)24(22(23)26)16-5-4-6-17(10-16)31-3/h4-10,18-19H,11-13H2,1-3H3
InChIKeyYARMSWDCYNBBJD-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.81
Rot. Bonds6

About methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate

methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate (PubChem CID 18591426) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate
PubChem CID18591426
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Namemethyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(SC)c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C22H24N2O6S2/c1-29-20-8-7-14(21(25)30-2)9-15(20)11-23-18-12-32(27,28)13-19(18)24(22(23)26)16-5-4-6-17(10-16)31-3/h4-10,18-19H,11-13H2,1-3H3
InChIKeyYARMSWDCYNBBJD-UHFFFAOYSA-N
XLogP2.81
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate (CID 18591426) is methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(SC)c3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate?
The InChIKey is YARMSWDCYNBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-29-20-8-7-14(21(25)30-2)9-15(20)11-23-18-12-32(27,28)13-19(18)24(22(23)26)16-5-4-6-17(10-16)31-3/h4-10,18-19H,11-13H2,1-3H3.
What are the key properties of methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate?
methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate has a molecular weight of 476.58 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 18591426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).