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

C20H16ClF2N3O3S — CID 144878287

IUPAC[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESN/C=C\N(N)Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O
InChIInChI=1S/C20H16ClF2N3O3S/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/h1-8,27-28H,9,24-25H2/b6-5-
InChIKeyJXSNQOPCCWNOKN-WAYWQWQTSA-N
MW451.88 g/mol
LogP4.09
Rot. Bonds6

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

[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (PubChem CID 144878287) has the molecular formula C20H16ClF2N3O3S and a molecular weight of 451.88 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.

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
PubChem CID144878287
Molecular FormulaC20H16ClF2N3O3S
Molecular Weight451.88 g/mol
Exact Mass451.06
IUPAC Name[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESN/C=C\N(N)Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O
InChIInChI=1S/C20H16ClF2N3O3S/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/h1-8,27-28H,9,24-25H2/b6-5-
InChIKeyJXSNQOPCCWNOKN-WAYWQWQTSA-N
XLogP4.09
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

[5-[3-Chloro-4-methoxy-5-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122652942
1-[4-[[3-Chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone
CID 122652950
[5-[3-(Azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122652927
[5-[3-(Aminomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122662501
[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
CID 144878300
[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone;methanamine
CID 144878286
acetaldehyde;[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
CID 144878299

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?
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 (CID 144878287) is [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.
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?
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 is 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?
The InChIKey is JXSNQOPCCWNOKN-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H16ClF2N3O3S/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/h1-8,27-28H,9,24-25H2/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?
[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-hydroxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone has a molecular weight of 451.88 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 144878287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).