dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate

C17H17NO6S — CID 4117913

IUPACdimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C=Cc2ccc(C)o2)c(C(=O)OC)c1C
InChIInChI=1S/C17H17NO6S/c1-9-5-6-11(24-9)7-8-12(19)18-15-13(16(20)22-3)10(2)14(25-15)17(21)23-4/h5-8H,1-4H3,(H,18,19)
InChIKeyLXKIJWHLTKKWQA-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.18
Rot. Bonds5

About dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate (PubChem CID 4117913) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
PubChem CID4117913
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namedimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C=Cc2ccc(C)o2)c(C(=O)OC)c1C
InChIInChI=1S/C17H17NO6S/c1-9-5-6-11(24-9)7-8-12(19)18-15-13(16(20)22-3)10(2)14(25-15)17(21)23-4/h5-8H,1-4H3,(H,18,19)
InChIKeyLXKIJWHLTKKWQA-UHFFFAOYSA-N
XLogP3.18
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 5206051
methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6162794
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4697682
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 44918669
ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2103607
diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23100235
methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate
CID 53457544
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5056225
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 896827

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate (CID 4117913) is dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C=Cc2ccc(C)o2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is LXKIJWHLTKKWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-9-5-6-11(24-9)7-8-12(19)18-15-13(16(20)22-3)10(2)14(25-15)17(21)23-4/h5-8H,1-4H3,(H,18,19).
What are the key properties of dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 363.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4117913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).