4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H21N3O3S — CID 3845023

IUPAC4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-13-19-20(14-9-10-16(26-2)17(11-14)27-3)28-12-18(25)22-21(19)24(23-13)15-7-5-4-6-8-15/h4-11,20H,12H2,1-3H3,(H,22,25)
InChIKeyFGLWCBSGEYDKHZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.97
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 3845023) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID3845023
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-13-19-20(14-9-10-16(26-2)17(11-14)27-3)28-12-18(25)22-21(19)24(23-13)15-7-5-4-6-8-15/h4-11,20H,12H2,1-3H3,(H,22,25)
InChIKeyFGLWCBSGEYDKHZ-UHFFFAOYSA-N
XLogP3.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941423
4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941888
4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 662274
1H-Pyrazol-5-amine, 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-
CID 680669
2-(3,4-dimethoxyphenyl)-N-(2-(2,3-dimethylphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160213
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-methoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3292758
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3450139
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-(4-isopropoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e] [1,4]thiazepin-7-one
CID 3830462
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4596842
(Z)-3-(benzo[d][1,3]dioxol-5-yl)-N-(2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acrylamide
CID 12006201
(Z)-N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)acrylamide
CID 40855809
(Z)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 45488348

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 3845023) is 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is FGLWCBSGEYDKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-19-20(14-9-10-16(26-2)17(11-14)27-3)28-12-18(25)22-21(19)24(23-13)15-7-5-4-6-8-15/h4-11,20H,12H2,1-3H3,(H,22,25).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 395.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 3845023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).