ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate

C24H23NO4S — CID 23819980

IUPACethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(C)cc2)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23NO4S/c1-4-27-24(26)22-19(11-18-9-10-20-21(12-18)29-14-28-20)16(3)30-23(22)25-13-17-7-5-15(2)6-8-17/h5-10,12-13H,4,11,14H2,1-3H3
InChIKeyQBMHBOSBVTYVSN-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.61
Rot. Bonds6

About ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate

ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate (PubChem CID 23819980) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate
PubChem CID23819980
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(C)cc2)sc(C)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23NO4S/c1-4-27-24(26)22-19(11-18-9-10-20-21(12-18)29-14-28-20)16(3)30-23(22)25-13-17-7-5-15(2)6-8-17/h5-10,12-13H,4,11,14H2,1-3H3
InChIKeyQBMHBOSBVTYVSN-UHFFFAOYSA-N
XLogP5.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
methyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[[2-[4-(4-methylphenyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23958821
ethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2,2-diphenylacetyl)oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 42952487
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 3373413
ethyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 4215721
ethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41107755
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2,5-dimethylphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23881606
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23992463
methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 23770053
methyl 2-[[2-(3-acetamidobenzoyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 23822163

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate (CID 23819980) is ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2ccc(C)cc2)sc(C)c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate?
The InChIKey is QBMHBOSBVTYVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-4-27-24(26)22-19(11-18-9-10-20-21(12-18)29-14-28-20)16(3)30-23(22)25-13-17-7-5-15(2)6-8-17/h5-10,12-13H,4,11,14H2,1-3H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-[(4-methylphenyl)methylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 23819980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).