4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

C25H23N3OS — CID 135584536

IUPAC4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCOc1ccc(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C25H23N3OS/c1-29-21-14-12-19(13-15-21)24-22-23(18-8-4-2-5-9-18)27-28(20-10-6-3-7-11-20)25(22)26-16-17-30-24/h2-15,24,26H,16-17H2,1H3
InChIKeyXFVTVTUJEKPQAA-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.80
Rot. Bonds4

About 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 135584536) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
PubChem CID135584536
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCOc1ccc(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C25H23N3OS/c1-29-21-14-12-19(13-15-21)24-22-23(18-8-4-2-5-9-18)27-28(20-10-6-3-7-11-20)25(22)26-16-17-30-24/h2-15,24,26H,16-17H2,1H3
InChIKeyXFVTVTUJEKPQAA-UHFFFAOYSA-N
XLogP5.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The IUPAC name of 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 135584536) is 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The canonical SMILES for 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is COc1ccc(C2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The InChIKey is XFVTVTUJEKPQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-29-21-14-12-19(13-15-21)24-22-23(18-8-4-2-5-9-18)27-28(20-10-6-3-7-11-20)25(22)26-16-17-30-24/h2-15,24,26H,16-17H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 413.55 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 135584536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).