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

C20H22N2O7S3 — CID 55514628

IUPACethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C20H22N2O7S3/c1-2-29-20(24)17-15-8-9-31(25,26)11-16(15)30-19(17)21-18(23)12-4-3-5-14(10-12)32(27,28)22-13-6-7-13/h3-5,10,13,22H,2,6-9,11H2,1H3,(H,21,23)
InChIKeyOWWWFSVLNAFBSB-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.09
Rot. Bonds7

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

ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 55514628) has the molecular formula C20H22N2O7S3 and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID55514628
Molecular FormulaC20H22N2O7S3
Molecular Weight498.60 g/mol
Exact Mass498.06
IUPAC Nameethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C20H22N2O7S3/c1-2-29-20(24)17-15-8-9-31(25,26)11-16(15)30-19(17)21-18(23)12-4-3-5-14(10-12)32(27,28)22-13-6-7-13/h3-5,10,13,22H,2,6-9,11H2,1H3,(H,21,23)
InChIKeyOWWWFSVLNAFBSB-UHFFFAOYSA-N
XLogP2.09
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate with MolForge

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Related Compounds

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-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25487988
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18227741
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 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498041
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-(4-bromophenyl)acetyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602833
ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163835
3-(cyclopropylsulfamoyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32624601
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 55514628) is ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)sc2c1CCS(=O)(=O)C2.
What is the InChIKey of ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is OWWWFSVLNAFBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S3/c1-2-29-20(24)17-15-8-9-31(25,26)11-16(15)30-19(17)21-18(23)12-4-3-5-14(10-12)32(27,28)22-13-6-7-13/h3-5,10,13,22H,2,6-9,11H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 55514628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).