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

C25H23N3OS — CID 136677503

IUPAC(4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCOc1ccc([C@@H]2SCCNc3c2c(-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/t24-/m0/s1
InChIKeyXFVTVTUJEKPQAA-DEOSSOPVSA-N
MW413.55 g/mol
LogP5.80
Rot. Bonds4

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

(4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 136677503) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

Compound Name(4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
PubChem CID136677503
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCOc1ccc([C@@H]2SCCNc3c2c(-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/t24-/m0/s1
InChIKeyXFVTVTUJEKPQAA-DEOSSOPVSA-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

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

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Related Compounds

4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 135584536
(4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136677510
1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 135584539
(4R)-4-(4-methoxyphenyl)-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 1480140
(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2047155
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893207
(4S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909863
2-(4-methoxyphenyl)thiomorpholin-3-one
CID 14480955
4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2900180
4-(4-methoxyphenyl)-3,6-diphenylpyrazolo[4,5-d][1,2]oxazole
CID 172991391
4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135653356
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The IUPAC name of (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 136677503) is (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.
What is the SMILES notation for (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The canonical SMILES for (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is COc1ccc([C@@H]2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The InChIKey is XFVTVTUJEKPQAA-DEOSSOPVSA-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/t24-/m0/s1.
What are the key properties of (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
(4S)-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 (4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 136677503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).