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

C21H21ClF2N4O3S — CID 144878286

IUPAC[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine
SMILESCN.N/C=C\N(N)Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O
InChIInChI=1S/C20H16ClF2N3O3S.CH5N/c21-12-8-10(7-11(19(12)28)9-26(25)6-5-24)15-3-4-16(30-15)20(29)17-13(22)1-2-14(27)18(17)23;1-2/h1-8,27-28H,9,24-25H2;2H2,1H3/b6-5-;
InChIKeyCQZZDYKVKQDBEZ-YSMBQZINSA-N
MW482.94 g/mol
LogP3.67
Rot. Bonds6

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

[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine (PubChem CID 144878286) has the molecular formula C21H21ClF2N4O3S and a molecular weight of 482.94 g/mol. Its IUPAC name is [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine.

Molecular Properties

Compound Name[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine
PubChem CID144878286
Molecular FormulaC21H21ClF2N4O3S
Molecular Weight482.94 g/mol
Exact Mass482.10
IUPAC Name[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine
SMILESCN.N/C=C\N(N)Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O
InChIInChI=1S/C20H16ClF2N3O3S.CH5N/c21-12-8-10(7-11(19(12)28)9-26(25)6-5-24)15-3-4-16(30-15)20(29)17-13(22)1-2-14(27)18(17)23;1-2/h1-8,27-28H,9,24-25H2;2H2,1H3/b6-5-;
InChIKeyCQZZDYKVKQDBEZ-YSMBQZINSA-N
XLogP3.67
TPSA138.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine?
The IUPAC name of [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine (CID 144878286) is [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine.
What is the SMILES notation for [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine?
The canonical SMILES for [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine is CN.N/C=C\N(N)Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O.
What is the InChIKey of [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine?
The InChIKey is CQZZDYKVKQDBEZ-YSMBQZINSA-N. The full InChI is InChI=1S/C20H16ClF2N3O3S.CH5N/c21-12-8-10(7-11(19(12)28)9-26(25)6-5-24)15-3-4-16(30-15)20(29)17-13(22)1-2-14(27)18(17)23;1-2/h1-8,27-28H,9,24-25H2;2H2,1H3/b6-5-;.
What are the key properties of [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine?
[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine has a molecular weight of 482.94 g/mol, XLogP of 3.67, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine is sourced from PubChem (CID 144878286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).