[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C20H22N2O6S — CID 8562092

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C20H22N2O6S/c1-12-4-8-18(29-12)16(24)6-9-20(26)28-11-19(25)22-15-10-14(21-13(2)23)5-7-17(15)27-3/h4-5,7-8,10H,6,9,11H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyKBOBVTROYCVOSZ-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.17
Rot. Bonds9

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 8562092) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID8562092
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C20H22N2O6S/c1-12-4-8-18(29-12)16(24)6-9-20(26)28-11-19(25)22-15-10-14(21-13(2)23)5-7-17(15)27-3/h4-5,7-8,10H,6,9,11H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyKBOBVTROYCVOSZ-UHFFFAOYSA-N
XLogP3.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

N-(3-acetamido-4-methoxyphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 46409125
N-[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 17476660
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 3-phenylpropanoate
CID 9016443
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561963
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 29484980
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 9201293
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940488
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523956
N-(5-acetamido-2-methoxyphenyl)-3-chloropropanamide
CID 43236542
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627342
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 27970560

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 8562092) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)CCC(=O)c1ccc(C)s1.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is KBOBVTROYCVOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12-4-8-18(29-12)16(24)6-9-20(26)28-11-19(25)22-15-10-14(21-13(2)23)5-7-17(15)27-3/h4-5,7-8,10H,6,9,11H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 418.47 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 8562092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).