diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate

C21H23NO8S — CID 4298814

IUPACdiethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC2OC(=O)c3c2ccc(OC)c3OC)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23NO8S/c1-6-28-19(23)13-10(3)16(21(25)29-7-2)31-18(13)22-17-11-8-9-12(26-4)15(27-5)14(11)20(24)30-17/h8-9,17,22H,6-7H2,1-5H3
InChIKeyWOKSPCINWPSKBH-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.71
Rot. Bonds8

About diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4298814) has the molecular formula C21H23NO8S and a molecular weight of 449.48 g/mol. Its IUPAC name is diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4298814
Molecular FormulaC21H23NO8S
Molecular Weight449.48 g/mol
Exact Mass449.11
IUPAC Namediethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC2OC(=O)c3c2ccc(OC)c3OC)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23NO8S/c1-6-28-19(23)13-10(3)16(21(25)29-7-2)31-18(13)22-17-11-8-9-12(26-4)15(27-5)14(11)20(24)30-17/h8-9,17,22H,6-7H2,1-5H3
InChIKeyWOKSPCINWPSKBH-UHFFFAOYSA-N
XLogP3.71
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate
CID 4859614
2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate
CID 51424336
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131561
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786
4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate
CID 3159900
(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657817
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42649147
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
CID 40918823
diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19277062

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 4298814) is diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC2OC(=O)c3c2ccc(OC)c3OC)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WOKSPCINWPSKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8S/c1-6-28-19(23)13-10(3)16(21(25)29-7-2)31-18(13)22-17-11-8-9-12(26-4)15(27-5)14(11)20(24)30-17/h8-9,17,22H,6-7H2,1-5H3.
What are the key properties of diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 449.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4298814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).