diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H23ClN2O7S — CID 23410417

IUPACdiethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)C(C)Oc3ccc(Cl)cc32)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23ClN2O7S/c1-5-30-21(28)17-11(3)18(22(29)31-6-2)33-19(17)24-16(26)10-25-14-9-13(23)7-8-15(14)32-12(4)20(25)27/h7-9,12H,5-6,10H2,1-4H3,(H,24,26)
InChIKeyMIEXQJCZFUINQP-UHFFFAOYSA-N
MW494.95 g/mol
LogP3.82
Rot. Bonds7

About diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23410417) has the molecular formula C22H23ClN2O7S and a molecular weight of 494.95 g/mol. Its IUPAC name is diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23410417
Molecular FormulaC22H23ClN2O7S
Molecular Weight494.95 g/mol
Exact Mass494.09
IUPAC Namediethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2C(=O)C(C)Oc3ccc(Cl)cc32)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23ClN2O7S/c1-5-30-21(28)17-11(3)18(22(29)31-6-2)33-19(17)24-16(26)10-25-14-9-13(23)7-8-15(14)32-12(4)20(25)27/h7-9,12H,5-6,10H2,1-4H3,(H,24,26)
InChIKeyMIEXQJCZFUINQP-UHFFFAOYSA-N
XLogP3.82
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,6-diethylphenyl)acetamide
CID 23409166
ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1284908
ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 26196881
diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4006699
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
N-(2,4-dichlorophenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410074
diethyl 5-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22197987
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,5-dichlorophenyl)acetamide
CID 84563038
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
ethyl 2-[[2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2568804
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 23410417) is diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CN2C(=O)C(C)Oc3ccc(Cl)cc32)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is MIEXQJCZFUINQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O7S/c1-5-30-21(28)17-11(3)18(22(29)31-6-2)33-19(17)24-16(26)10-25-14-9-13(23)7-8-15(14)32-12(4)20(25)27/h7-9,12H,5-6,10H2,1-4H3,(H,24,26).
What are the key properties of diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 494.95 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23410417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).