[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

C15H11BrCl2N2O3S — CID 29219410

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(Br)cc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C15H11BrCl2N2O3S/c16-9-1-3-11(4-2-9)24-8-14(22)23-7-13(21)20-15-12(18)5-10(17)6-19-15/h1-6H,7-8H2,(H,19,20,21)
InChIKeyVAPVAYGGQRAKBX-UHFFFAOYSA-N
MW450.14 g/mol
LogP4.42
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 29219410) has the molecular formula C15H11BrCl2N2O3S and a molecular weight of 450.14 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID29219410
Molecular FormulaC15H11BrCl2N2O3S
Molecular Weight450.14 g/mol
Exact Mass447.91
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(Br)cc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C15H11BrCl2N2O3S/c16-9-1-3-11(4-2-9)24-8-14(22)23-7-13(21)20-15-12(18)5-10(17)6-19-15/h1-6H,7-8H2,(H,19,20,21)
InChIKeyVAPVAYGGQRAKBX-UHFFFAOYSA-N
XLogP4.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.14
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2377984
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2377635
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3343843
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527877
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2381180
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2373568
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3913836
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 29219382
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2386397
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535572
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616530
N-(3,5-dichloro-2-pyridinyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 8800613

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 29219410) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(Br)cc1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is VAPVAYGGQRAKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N2O3S/c16-9-1-3-11(4-2-9)24-8-14(22)23-7-13(21)20-15-12(18)5-10(17)6-19-15/h1-6H,7-8H2,(H,19,20,21).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 450.14 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 29219410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).