[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate

C17H12ClNO6S — CID 36711248

IUPAC[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H12ClNO6S/c1-23-17(22)15-11(4-5-26-15)19-14(20)8-24-16(21)13-7-9-6-10(18)2-3-12(9)25-13/h2-7H,8H2,1H3,(H,19,20)
InChIKeyILVYERIEEDNTAS-UHFFFAOYSA-N
MW393.80 g/mol
LogP3.73
Rot. Bonds5

About [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate

[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 36711248) has the molecular formula C17H12ClNO6S and a molecular weight of 393.80 g/mol. Its IUPAC name is [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
PubChem CID36711248
Molecular FormulaC17H12ClNO6S
Molecular Weight393.80 g/mol
Exact Mass393.01
IUPAC Name[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H12ClNO6S/c1-23-17(22)15-11(4-5-26-15)19-14(20)8-24-16(21)13-7-9-6-10(18)2-3-12(9)25-13/h2-7H,8H2,1H3,(H,19,20)
InChIKeyILVYERIEEDNTAS-UHFFFAOYSA-N
XLogP3.73
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643701
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 9477631
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998324
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998412
methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 36715295
methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 24566418
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
(2-methoxy-2-oxoethyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323433
methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
CID 1009164
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate
CID 16575035
[2-(2,5-dimethylanilino)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876580
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate (CID 36711248) is [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate is COC(=O)c1sccc1NC(=O)COC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is ILVYERIEEDNTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO6S/c1-23-17(22)15-11(4-5-26-15)19-14(20)8-24-16(21)13-7-9-6-10(18)2-3-12(9)25-13/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 393.80 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 36711248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).