6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C22H20N2O7S — CID 4071874

IUPAC6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cc(=O)c4ccccc4o3)c2C(=O)OC)C1
InChIInChI=1S/C22H20N2O7S/c1-3-30-22(28)24-9-8-13-17(11-24)32-20(18(13)21(27)29-2)23-19(26)16-10-14(25)12-6-4-5-7-15(12)31-16/h4-7,10H,3,8-9,11H2,1-2H3,(H,23,26)
InChIKeyLKUUCYPCSLBOEF-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.41
Rot. Bonds4

About 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 4071874) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID4071874
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cc(=O)c4ccccc4o3)c2C(=O)OC)C1
InChIInChI=1S/C22H20N2O7S/c1-3-30-22(28)24-9-8-13-17(11-24)32-20(18(13)21(27)29-2)23-19(26)16-10-14(25)12-6-4-5-7-15(12)31-16/h4-7,10H,3,8-9,11H2,1-2H3,(H,23,26)
InChIKeyLKUUCYPCSLBOEF-UHFFFAOYSA-N
XLogP3.41
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

methyl 6-benzyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 71778295
6-acetyl-2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3602420
ethyl 2-[(4-oxochromene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2339438
6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
6-O-ethyl 3-O-methyl 2-[(3-propan-2-ylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811242
methyl 2-(1-benzofuran-2-carbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8717838
6-O-ethyl 3-O-methyl 2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 40959593
6-O-ethyl 3-O-methyl 2-[(5-bromo-2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993298
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028587
6-O-ethyl 3-O-methyl 2-[(2-benzylsulfonylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16824338
6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3339735
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028749

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 4071874) is 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(=O)c4ccccc4o3)c2C(=O)OC)C1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is LKUUCYPCSLBOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-3-30-22(28)24-9-8-13-17(11-24)32-20(18(13)21(27)29-2)23-19(26)16-10-14(25)12-6-4-5-7-15(12)31-16/h4-7,10H,3,8-9,11H2,1-2H3,(H,23,26).
What are the key properties of 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 456.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 2-[(4-oxochromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 4071874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).