4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H29N3O4S — CID 2967233

IUPAC4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C22H29N3O4S/c1-13-19-20(14-6-7-16(27-4)17(10-14)28-5)30-12-18(26)23-21(19)25(24-13)15-8-9-29-22(2,3)11-15/h6-7,10,15,20H,8-9,11-12H2,1-5H3,(H,23,26)
InChIKeyJFUSFBAGOHIRKT-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.11
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 2967233) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID2967233
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C22H29N3O4S/c1-13-19-20(14-6-7-16(27-4)17(10-14)28-5)30-12-18(26)23-21(19)25(24-13)15-8-9-29-22(2,3)11-15/h6-7,10,15,20H,8-9,11-12H2,1-5H3,(H,23,26)
InChIKeyJFUSFBAGOHIRKT-UHFFFAOYSA-N
XLogP4.11
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(Benzo[d][1,3]dioxol-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
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
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
4-(4-Methoxy-phenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 3778183
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 3845023
4-(1,3-Benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
CID 665135
4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3734021
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3781011
4-(3-Methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546835
(4R,6S)-4-[4-(2-methoxyphenoxy)phenyl]-3,6-dimethyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136206345

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 2967233) is 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is JFUSFBAGOHIRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-13-19-20(14-6-7-16(27-4)17(10-14)28-5)30-12-18(26)23-21(19)25(24-13)15-8-9-29-22(2,3)11-15/h6-7,10,15,20H,8-9,11-12H2,1-5H3,(H,23,26).
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 431.56 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 2967233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).