2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate

C18H17NO6S — CID 51424336

IUPAC2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N[C@@H]2OC(=O)c3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C18H17NO6S/c1-4-24-18(22)13-9(2)12(17(21)23-3)15(26-13)19-14-10-7-5-6-8-11(10)16(20)25-14/h5-8,14,19H,4H2,1-3H3/t14-/m1/s1
InChIKeyASSXUEDCXPUONO-CQSZACIVSA-N
MW375.40 g/mol
LogP3.30
Rot. Bonds5

About 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate (PubChem CID 51424336) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate
PubChem CID51424336
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N[C@@H]2OC(=O)c3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C18H17NO6S/c1-4-24-18(22)13-9(2)12(17(21)23-3)15(26-13)19-14-10-7-5-6-8-11(10)16(20)25-14/h5-8,14,19H,4H2,1-3H3/t14-/m1/s1
InChIKeyASSXUEDCXPUONO-CQSZACIVSA-N
XLogP3.30
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 4298814
methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate
CID 4859614
methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
CID 19245080
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
1-ethyl-3-(3-oxo-1H-2-benzofuran-1-yl)urea
CID 121216854
methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
CID 2971056
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate (CID 51424336) is 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N[C@@H]2OC(=O)c3ccccc32)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is ASSXUEDCXPUONO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-4-24-18(22)13-9(2)12(17(21)23-3)15(26-13)19-14-10-7-5-6-8-11(10)16(20)25-14/h5-8,14,19H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 375.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 51424336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).