[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C22H18Cl2N2O4S — CID 3721147

IUPAC[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)s1
InChIInChI=1S/C22H18Cl2N2O4S/c1-13-7-8-18(31-13)21(28)25-12-19(27)30-20(14-5-3-2-4-6-14)22(29)26-17-10-15(23)9-16(24)11-17/h2-11,20H,12H2,1H3,(H,25,28)(H,26,29)
InChIKeyMCDXUZLYYFFKIN-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.02
Rot. Bonds7

About [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 3721147) has the molecular formula C22H18Cl2N2O4S and a molecular weight of 477.37 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID3721147
Molecular FormulaC22H18Cl2N2O4S
Molecular Weight477.37 g/mol
Exact Mass476.04
IUPAC Name[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)s1
InChIInChI=1S/C22H18Cl2N2O4S/c1-13-7-8-18(31-13)21(28)25-12-19(27)30-20(14-5-3-2-4-6-14)22(29)26-17-10-15(23)9-16(24)11-17/h2-11,20H,12H2,1H3,(H,25,28)(H,26,29)
InChIKeyMCDXUZLYYFFKIN-UHFFFAOYSA-N
XLogP5.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 3721147) is [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)s1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is MCDXUZLYYFFKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4S/c1-13-7-8-18(31-13)21(28)25-12-19(27)30-20(14-5-3-2-4-6-14)22(29)26-17-10-15(23)9-16(24)11-17/h2-11,20H,12H2,1H3,(H,25,28)(H,26,29).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 477.37 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 3721147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).