ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C19H19NO6S2 — CID 18139858

IUPACethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2Cc3ccccc3O2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C19H19NO6S2/c1-2-25-19(22)16-12-7-8-28(23,24)10-15(12)27-18(16)20-17(21)14-9-11-5-3-4-6-13(11)26-14/h3-6,14H,2,7-10H2,1H3,(H,20,21)
InChIKeyOHTYOOAHNUZCLG-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.34
Rot. Bonds4

About ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 18139858) has the molecular formula C19H19NO6S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID18139858
Molecular FormulaC19H19NO6S2
Molecular Weight421.50 g/mol
Exact Mass421.07
IUPAC Nameethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2Cc3ccccc3O2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C19H19NO6S2/c1-2-25-19(22)16-12-7-8-28(23,24)10-15(12)27-18(16)20-17(21)14-9-11-5-3-4-6-13(11)26-14/h3-6,14H,2,7-10H2,1H3,(H,20,21)
InChIKeyOHTYOOAHNUZCLG-UHFFFAOYSA-N
XLogP2.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 75859585
ethyl (6R)-6-methyl-2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146605
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
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-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-5-ethylthiophene-3-carboxylate
CID 36667653
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-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40840539
ethyl (6R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146359
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 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498113
ethyl 6,6-dioxo-2-[3-(5-phenylfuran-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55497038

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of 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) is ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=O)C2Cc3ccccc3O2)sc2c1CCS(=O)(=O)C2.
What is the InChIKey of ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is OHTYOOAHNUZCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S2/c1-2-25-19(22)16-12-7-8-28(23,24)10-15(12)27-18(16)20-17(21)14-9-11-5-3-4-6-13(11)26-14/h3-6,14H,2,7-10H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 18139858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).