dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate

C19H19NO7S — CID 7793771

IUPACdimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C19H19NO7S/c1-24-12-6-4-5-11(9-12)7-8-14(21)27-10-13-15(18(22)25-2)17(20)28-16(13)19(23)26-3/h4-9H,10,20H2,1-3H3/b8-7+
InChIKeyGEDIGCIIXPMJQL-BQYQJAHWSA-N
MW405.43 g/mol
LogP2.67
Rot. Bonds7

About dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 7793771) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID7793771
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Namedimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C19H19NO7S/c1-24-12-6-4-5-11(9-12)7-8-14(21)27-10-13-15(18(22)25-2)17(20)28-16(13)19(23)26-3/h4-9H,10,20H2,1-3H3/b8-7+
InChIKeyGEDIGCIIXPMJQL-BQYQJAHWSA-N
XLogP2.67
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951
ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 7700491
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7861253
(5-acetyl-2-methoxyphenyl)methyl 3-(3-methoxyphenyl)prop-2-enoate
CID 71954010
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46675197
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 3652885
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 8011413
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 7793771) is dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)/C=C/c1cccc(OC)c1.
What is the InChIKey of dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is GEDIGCIIXPMJQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-24-12-6-4-5-11(9-12)7-8-14(21)27-10-13-15(18(22)25-2)17(20)28-16(13)19(23)26-3/h4-9H,10,20H2,1-3H3/b8-7+.
What are the key properties of dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 405.43 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7793771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).