7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine

C20H22FNO3S — CID 22562052

IUPAC7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine
SMILESCOc1ccc(C2CC(c3ccc(OC)c(F)c3)=NCCS2)c(OC)c1
InChIInChI=1S/C20H22FNO3S/c1-23-14-5-6-15(19(11-14)25-3)20-12-17(22-8-9-26-20)13-4-7-18(24-2)16(21)10-13/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyORJPZGIUXUZDSL-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.52
Rot. Bonds5

About 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine

7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine (PubChem CID 22562052) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine.

Molecular Properties

Compound Name7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine
PubChem CID22562052
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine
SMILESCOc1ccc(C2CC(c3ccc(OC)c(F)c3)=NCCS2)c(OC)c1
InChIInChI=1S/C20H22FNO3S/c1-23-14-5-6-15(19(11-14)25-3)20-12-17(22-8-9-26-20)13-4-7-18(24-2)16(21)10-13/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyORJPZGIUXUZDSL-UHFFFAOYSA-N
XLogP4.52
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine?
The IUPAC name of 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine (CID 22562052) is 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine.
What is the SMILES notation for 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine?
The canonical SMILES for 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine is COc1ccc(C2CC(c3ccc(OC)c(F)c3)=NCCS2)c(OC)c1.
What is the InChIKey of 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine?
The InChIKey is ORJPZGIUXUZDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-23-14-5-6-15(19(11-14)25-3)20-12-17(22-8-9-26-20)13-4-7-18(24-2)16(21)10-13/h4-7,10-11,20H,8-9,12H2,1-3H3.
What are the key properties of 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine?
7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine has a molecular weight of 375.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxyphenyl)-5-(3-fluoro-4-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepine is sourced from PubChem (CID 22562052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).