[5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone

C19H12ClF2N3O3S — CID 122652927

IUPAC[5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN=[N+]=[N-]
InChIInChI=1S/C19H12ClF2N3O3S/c1-28-19-10(8-24-25-23)6-9(7-11(19)20)14-4-5-15(29-14)18(27)16-12(21)2-3-13(26)17(16)22/h2-7,26H,8H2,1H3
InChIKeyFVJOEIWTJIZFPR-UHFFFAOYSA-N
MW435.84 g/mol
LogP6.10
Rot. Bonds6

About [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone

[5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (PubChem CID 122652927) has the molecular formula C19H12ClF2N3O3S and a molecular weight of 435.84 g/mol. Its IUPAC name is [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
PubChem CID122652927
Molecular FormulaC19H12ClF2N3O3S
Molecular Weight435.84 g/mol
Exact Mass435.03
IUPAC Name[5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN=[N+]=[N-]
InChIInChI=1S/C19H12ClF2N3O3S/c1-28-19-10(8-24-25-23)6-9(7-11(19)20)14-4-5-15(29-14)18(27)16-12(21)2-3-13(26)17(16)22/h2-7,26H,8H2,1H3
InChIKeyFVJOEIWTJIZFPR-UHFFFAOYSA-N
XLogP6.10
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.84
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (CID 122652927) is [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone is COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN=[N+]=[N-].
What is the InChIKey of [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The InChIKey is FVJOEIWTJIZFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O3S/c1-28-19-10(8-24-25-23)6-9(7-11(19)20)14-4-5-15(29-14)18(27)16-12(21)2-3-13(26)17(16)22/h2-7,26H,8H2,1H3.
What are the key properties of [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
[5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone has a molecular weight of 435.84 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(azidomethyl)-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 122652927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).