[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

C17H13BrN2O3S — CID 8526637

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESN#Cc1cccc(NC(=O)COC(=O)CSc2ccc(Br)cc2)c1
InChIInChI=1S/C17H13BrN2O3S/c18-13-4-6-15(7-5-13)24-11-17(22)23-10-16(21)20-14-3-1-2-12(8-14)9-19/h1-8H,10-11H2,(H,20,21)
InChIKeyDNZJWEGIBKKZTH-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.59
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 8526637) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID8526637
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESN#Cc1cccc(NC(=O)COC(=O)CSc2ccc(Br)cc2)c1
InChIInChI=1S/C17H13BrN2O3S/c18-13-4-6-15(7-5-13)24-11-17(22)23-10-16(21)20-14-3-1-2-12(8-14)9-19/h1-8H,10-11H2,(H,20,21)
InChIKeyDNZJWEGIBKKZTH-UHFFFAOYSA-N
XLogP3.59
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547921
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 79126956
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273984
[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2453296
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2524577

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 8526637) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is N#Cc1cccc(NC(=O)COC(=O)CSc2ccc(Br)cc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is DNZJWEGIBKKZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c18-13-4-6-15(7-5-13)24-11-17(22)23-10-16(21)20-14-3-1-2-12(8-14)9-19/h1-8H,10-11H2,(H,20,21).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 405.27 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 8526637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).