4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal

C17H13Cl3N2O2S — CID 173492705

IUPAC4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal
SMILESCC(=C(N)C(=O)CC=O)/C(=N\c1ccc(Cl)cc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C17H13Cl3N2O2S/c1-9(16(21)13(24)6-7-23)17(14-4-5-15(20)25-14)22-12-3-2-10(18)8-11(12)19/h2-5,7-8H,6,21H2,1H3/b16-9?,22-17+
InChIKeyPZVUJXRKBOVUBQ-XIZFSGJZSA-N
MW415.73 g/mol
LogP5.22
Rot. Bonds6

About 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal

4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal (PubChem CID 173492705) has the molecular formula C17H13Cl3N2O2S and a molecular weight of 415.73 g/mol. Its IUPAC name is 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal.

Molecular Properties

Compound Name4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal
PubChem CID173492705
Molecular FormulaC17H13Cl3N2O2S
Molecular Weight415.73 g/mol
Exact Mass413.98
IUPAC Name4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal
SMILESCC(=C(N)C(=O)CC=O)/C(=N\c1ccc(Cl)cc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C17H13Cl3N2O2S/c1-9(16(21)13(24)6-7-23)17(14-4-5-15(20)25-14)22-12-3-2-10(18)8-11(12)19/h2-5,7-8H,6,21H2,1H3/b16-9?,22-17+
InChIKeyPZVUJXRKBOVUBQ-XIZFSGJZSA-N
XLogP5.22
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.73
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal?
The IUPAC name of 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal (CID 173492705) is 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal.
What is the SMILES notation for 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal?
The canonical SMILES for 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal is CC(=C(N)C(=O)CC=O)/C(=N\c1ccc(Cl)cc1Cl)c1ccc(Cl)s1.
What is the InChIKey of 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal?
The InChIKey is PZVUJXRKBOVUBQ-XIZFSGJZSA-N. The full InChI is InChI=1S/C17H13Cl3N2O2S/c1-9(16(21)13(24)6-7-23)17(14-4-5-15(20)25-14)22-12-3-2-10(18)8-11(12)19/h2-5,7-8H,6,21H2,1H3/b16-9?,22-17+.
What are the key properties of 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal?
4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal has a molecular weight of 415.73 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(5-chlorothiophen-2-yl)-6-(2,4-dichlorophenyl)imino-5-methyl-3-oxohex-4-enal is sourced from PubChem (CID 173492705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).