ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C22H22N2O5S3 — CID 55668493

IUPACethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2csc(Cc3ccccc3)n2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C22H22N2O5S3/c1-2-29-22(26)20-16-8-9-32(27,28)13-17(16)31-21(20)24-18(25)11-15-12-30-19(23-15)10-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,24,25)
InChIKeyIQTZEMJKCINIFP-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.62
Rot. Bonds7

About ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 55668493) has the molecular formula C22H22N2O5S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID55668493
Molecular FormulaC22H22N2O5S3
Molecular Weight490.63 g/mol
Exact Mass490.07
IUPAC Nameethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2csc(Cc3ccccc3)n2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C22H22N2O5S3/c1-2-29-22(26)20-16-8-9-32(27,28)13-17(16)31-21(20)24-18(25)11-15-12-30-19(23-15)10-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,24,25)
InChIKeyIQTZEMJKCINIFP-UHFFFAOYSA-N
XLogP3.62
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-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-[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-[[2-(4-bromophenyl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602833
ethyl 6,6-dioxo-2-[3-(5-phenylfuran-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55497038
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-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 55649828
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-(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-[[2-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27774988
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 2-[(5,6-dichloropyridine-3-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498113
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-[(2-chloro-5-methylsulfanylbenzoyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 55668493) is ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2csc(Cc3ccccc3)n2)sc2c1CCS(=O)(=O)C2.
What is the InChIKey of ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is IQTZEMJKCINIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S3/c1-2-29-22(26)20-16-8-9-32(27,28)13-17(16)31-21(20)24-18(25)11-15-12-30-19(23-15)10-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 55668493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).