2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine

C21H16ClF2NOS — CID 23114632

IUPAC2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
SMILESC=CCOc1cccnc1C(Sc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C21H16ClF2NOS/c1-2-12-26-19-4-3-11-25-20(19)21(17-13-15(23)7-10-18(17)24)27-16-8-5-14(22)6-9-16/h2-11,13,21H,1,12H2
InChIKeyIIDULSYPWRTPLN-UHFFFAOYSA-N
MW403.88 g/mol
LogP6.46
Rot. Bonds7

About 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine

2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine (PubChem CID 23114632) has the molecular formula C21H16ClF2NOS and a molecular weight of 403.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
PubChem CID23114632
Molecular FormulaC21H16ClF2NOS
Molecular Weight403.88 g/mol
Exact Mass403.06
IUPAC Name2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
SMILESC=CCOc1cccnc1C(Sc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C21H16ClF2NOS/c1-2-12-26-19-4-3-11-25-20(19)21(17-13-15(23)7-10-18(17)24)27-16-8-5-14(22)6-9-16/h2-11,13,21H,1,12H2
InChIKeyIIDULSYPWRTPLN-UHFFFAOYSA-N
XLogP6.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.88
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine?
The IUPAC name of 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine (CID 23114632) is 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine is C=CCOc1cccnc1C(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine?
The InChIKey is IIDULSYPWRTPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NOS/c1-2-12-26-19-4-3-11-25-20(19)21(17-13-15(23)7-10-18(17)24)27-16-8-5-14(22)6-9-16/h2-11,13,21H,1,12H2.
What are the key properties of 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine?
2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine has a molecular weight of 403.88 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine is sourced from PubChem (CID 23114632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).