(4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide

C27H28BrClN2O3S — CID 142047821

IUPAC(4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide
SMILESCCOc1ccc(Cl)cc1C(=O)c1ccc(Br)cc1.Cc1cc(N2CCSCC2)ccc1NC=O
InChIInChI=1S/C15H12BrClO2.C12H16N2OS/c1-2-19-14-8-7-12(17)9-13(14)15(18)10-3-5-11(16)6-4-10;1-10-8-11(2-3-12(10)13-9-15)14-4-6-16-7-5-14/h3-9H,2H2,1H3;2-3,8-9H,4-7H2,1H3,(H,13,15)
InChIKeyJLXXTTZWQIAYAO-UHFFFAOYSA-N
MW575.96 g/mol
LogP6.85
Rot. Bonds7

About (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide

(4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide (PubChem CID 142047821) has the molecular formula C27H28BrClN2O3S and a molecular weight of 575.96 g/mol. Its IUPAC name is (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide.

Molecular Properties

Compound Name(4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide
PubChem CID142047821
Molecular FormulaC27H28BrClN2O3S
Molecular Weight575.96 g/mol
Exact Mass574.07
IUPAC Name(4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide
SMILESCCOc1ccc(Cl)cc1C(=O)c1ccc(Br)cc1.Cc1cc(N2CCSCC2)ccc1NC=O
InChIInChI=1S/C15H12BrClO2.C12H16N2OS/c1-2-19-14-8-7-12(17)9-13(14)15(18)10-3-5-11(16)6-4-10;1-10-8-11(2-3-12(10)13-9-15)14-4-6-16-7-5-14/h3-9H,2H2,1H3;2-3,8-9H,4-7H2,1H3,(H,13,15)
InChIKeyJLXXTTZWQIAYAO-UHFFFAOYSA-N
XLogP6.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.96
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(2-ethoxy-5-fluorobenzoyl)phenyl]formamide
CID 87294357
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563
1-[4-(4-amino-3-methylphenyl)piperazin-1-yl]-2-(2-benzoyl-4-chlorophenoxy)ethanone
CID 142047775
3,4-diethoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559277
(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methanone
CID 43311306
3-ethoxy-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methoxybenzamide
CID 36564372
5-bromo-2-[(5-chloro-2-ethoxybenzoyl)amino]benzoate
CID 9320369
2-methylsulfanyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)acetamide
CID 49365274
2,5-dichloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559242
2-(2-ethoxy-4-formylphenoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 78812646
5-chloro-2-ethoxy-4-formamidobenzoic acid
CID 14877393
2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 32551764

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide?
The IUPAC name of (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide (CID 142047821) is (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide.
What is the SMILES notation for (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide?
The canonical SMILES for (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide is CCOc1ccc(Cl)cc1C(=O)c1ccc(Br)cc1.Cc1cc(N2CCSCC2)ccc1NC=O.
What is the InChIKey of (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide?
The InChIKey is JLXXTTZWQIAYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO2.C12H16N2OS/c1-2-19-14-8-7-12(17)9-13(14)15(18)10-3-5-11(16)6-4-10;1-10-8-11(2-3-12(10)13-9-15)14-4-6-16-7-5-14/h3-9H,2H2,1H3;2-3,8-9H,4-7H2,1H3,(H,13,15).
What are the key properties of (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide?
(4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide has a molecular weight of 575.96 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(5-chloro-2-ethoxyphenyl)methanone;N-(2-methyl-4-thiomorpholin-4-ylphenyl)formamide is sourced from PubChem (CID 142047821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).