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

C19H19NO6S — CID 3159900

IUPAC4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1c(NC2OC(=O)c3ccccc32)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H19NO6S/c1-9(2)25-19(23)14-10(3)13(18(22)24-4)16(27-14)20-15-11-7-5-6-8-12(11)17(21)26-15/h5-9,15,20H,1-4H3
InChIKeyZPCRLFZYKPJOIZ-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.69
Rot. Bonds5

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

4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate (PubChem CID 3159900) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate
PubChem CID3159900
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1c(NC2OC(=O)c3ccccc32)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H19NO6S/c1-9(2)25-19(23)14-10(3)13(18(22)24-4)16(27-14)20-15-11-7-5-6-8-12(11)17(21)26-15/h5-9,15,20H,1-4H3
InChIKeyZPCRLFZYKPJOIZ-UHFFFAOYSA-N
XLogP3.69
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.69
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

2-O-ethyl 4-O-methyl 3-methyl-5-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]amino]thiophene-2,4-dicarboxylate
CID 51424336
methyl 4-carbamoyl-5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2-carboxylate
CID 4859614
diethyl 5-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 4298814
dipropan-2-yl 5-[(4-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1358488
propan-2-yl 4-carbamoyl-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxylate
CID 1009060
methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
CID 2971056
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
CID 3152810
propan-2-yl 4-carbamoyl-3-methyl-5-(methylamino)thiophene-2-carboxylate
CID 143196362
1-ethyl-3-(3-oxo-1H-2-benzofuran-1-yl)urea
CID 121216854
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 1188253
dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate is COC(=O)c1c(NC2OC(=O)c3ccccc32)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is ZPCRLFZYKPJOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-9(2)25-19(23)14-10(3)13(18(22)24-4)16(27-14)20-15-11-7-5-6-8-12(11)17(21)26-15/h5-9,15,20H,1-4H3.
What are the key properties of 4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate?
4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 389.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3159900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).