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

C20H18ClNO6S2 — CID 16602858

IUPACethyl 2-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2oc3c(Cl)cccc3c2C)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C20H18ClNO6S2/c1-3-27-20(24)15-12-7-8-30(25,26)9-14(12)29-19(15)22-18(23)16-10(2)11-5-4-6-13(21)17(11)28-16/h4-6H,3,7-9H2,1-2H3,(H,22,23)
InChIKeyOVPWSAUSVPXZRS-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.36
Rot. Bonds4

About 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

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 (PubChem CID 16602858) has the molecular formula C20H18ClNO6S2 and a molecular weight of 467.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID16602858
Molecular FormulaC20H18ClNO6S2
Molecular Weight467.95 g/mol
Exact Mass467.03
IUPAC Nameethyl 2-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2oc3c(Cl)cccc3c2C)sc2c1CCS(=O)(=O)C2
InChIInChI=1S/C20H18ClNO6S2/c1-3-27-20(24)15-12-7-8-30(25,26)9-14(12)29-19(15)22-18(23)16-10(2)11-5-4-6-13(21)17(11)28-16/h4-6H,3,7-9H2,1-2H3,(H,22,23)
InChIKeyOVPWSAUSVPXZRS-UHFFFAOYSA-N
XLogP4.36
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-[(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-(tetrazol-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55498045
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-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55514628
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 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-[(6-oxo-1-phenylpyridazine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 55596051
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-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)c2oc3c(Cl)cccc3c2C)sc2c1CCS(=O)(=O)C2.
What is the InChIKey of 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?
The InChIKey is OVPWSAUSVPXZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO6S2/c1-3-27-20(24)15-12-7-8-30(25,26)9-14(12)29-19(15)22-18(23)16-10(2)11-5-4-6-13(21)17(11)28-16/h4-6H,3,7-9H2,1-2H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 467.95 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16602858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).