ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C16H14Cl2N2O5S2 — CID 55498113

IUPACethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C16H14Cl2N2O5S2/c1-2-25-16(22)12-9-3-4-27(23,24)7-11(9)26-15(12)20-14(21)8-5-10(17)13(18)19-6-8/h5-6H,2-4,7H2,1H3,(H,20,21)
InChIKeyGJKMDPFABIUBBD-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.35
Rot. Bonds4

About ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 55498113) has the molecular formula C16H14Cl2N2O5S2 and a molecular weight of 449.34 g/mol. Its IUPAC name is ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID55498113
Molecular FormulaC16H14Cl2N2O5S2
Molecular Weight449.34 g/mol
Exact Mass447.97
IUPAC Nameethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C16H14Cl2N2O5S2/c1-2-25-16(22)12-9-3-4-27(23,24)7-11(9)26-15(12)20-14(21)8-5-10(17)13(18)19-6-8/h5-6H,2-4,7H2,1H3,(H,20,21)
InChIKeyGJKMDPFABIUBBD-UHFFFAOYSA-N
XLogP3.35
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498041
ethyl 2-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602858
ethyl 6,6-dioxo-2-[[3-(tetrazol-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498045
ethyl 6,6-dioxo-2-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55596051
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55514628
ethyl 2-[[2-(4-bromophenyl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602833
ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 18139858
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55544094
ethyl 2-[(3,5-dichloro-4-propoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18848720
ethyl 6,6-dioxo-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602862
ethyl 2-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16581088
ethyl 2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 112811785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 55498113) is ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCS(=O)(=O)C2.
What is the InChIKey of ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is GJKMDPFABIUBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5S2/c1-2-25-16(22)12-9-3-4-27(23,24)7-11(9)26-15(12)20-14(21)8-5-10(17)13(18)19-6-8/h5-6H,2-4,7H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 449.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 55498113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).