acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone

C24H24ClF2N3O4S — CID 144878299

IUPACacetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
SMILESCC=O.COc1ccc(F)c(C(=O)c2ccc(-c3cc(Cl)c(OC)c(CN(N)/C=C\N)c3)s2)c1F
InChIInChI=1S/C22H20ClF2N3O3S.C2H4O/c1-30-16-4-3-15(24)19(20(16)25)21(29)18-6-5-17(32-18)12-9-13(11-28(27)8-7-26)22(31-2)14(23)10-12;1-2-3/h3-10H,11,26-27H2,1-2H3;2H,1H3/b8-7-;
InChIKeyTUGZACWKHQPJOP-CFYXSCKTSA-N
MW523.99 g/mol
LogP4.91
Rot. Bonds8

About acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone

acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone (PubChem CID 144878299) has the molecular formula C24H24ClF2N3O4S and a molecular weight of 523.99 g/mol. Its IUPAC name is acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Nameacetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
PubChem CID144878299
Molecular FormulaC24H24ClF2N3O4S
Molecular Weight523.99 g/mol
Exact Mass523.11
IUPAC Nameacetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
SMILESCC=O.COc1ccc(F)c(C(=O)c2ccc(-c3cc(Cl)c(OC)c(CN(N)/C=C\N)c3)s2)c1F
InChIInChI=1S/C22H20ClF2N3O3S.C2H4O/c1-30-16-4-3-15(24)19(20(16)25)21(29)18-6-5-17(32-18)12-9-13(11-28(27)8-7-26)22(31-2)14(23)10-12;1-2-3/h3-10H,11,26-27H2,1-2H3;2H,1H3/b8-7-;
InChIKeyTUGZACWKHQPJOP-CFYXSCKTSA-N
XLogP4.91
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The IUPAC name of acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone (CID 144878299) is acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The canonical SMILES for acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone is CC=O.COc1ccc(F)c(C(=O)c2ccc(-c3cc(Cl)c(OC)c(CN(N)/C=C\N)c3)s2)c1F.
What is the InChIKey of acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The InChIKey is TUGZACWKHQPJOP-CFYXSCKTSA-N. The full InChI is InChI=1S/C22H20ClF2N3O3S.C2H4O/c1-30-16-4-3-15(24)19(20(16)25)21(29)18-6-5-17(32-18)12-9-13(11-28(27)8-7-26)22(31-2)14(23)10-12;1-2-3/h3-10H,11,26-27H2,1-2H3;2H,1H3/b8-7-;.
What are the key properties of acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone has a molecular weight of 523.99 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 144878299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).