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

C22H23N3O4S — CID 2941423

IUPAC3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O4S/c1-13-19-21(14-10-16(27-2)20(29-4)17(11-14)28-3)30-12-18(26)23-22(19)25(24-13)15-8-6-5-7-9-15/h5-11,21H,12H2,1-4H3,(H,23,26)
InChIKeyDKFPBRIHJBERSA-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.98
Rot. Bonds5

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

3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 2941423) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID2941423
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O4S/c1-13-19-21(14-10-16(27-2)20(29-4)17(11-14)28-3)30-12-18(26)23-22(19)25(24-13)15-8-6-5-7-9-15/h5-11,21H,12H2,1-4H3,(H,23,26)
InChIKeyDKFPBRIHJBERSA-UHFFFAOYSA-N
XLogP3.98
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3450139
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4596842
(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
4H-Pyrazolo[3,4-d][1,3]thiazin-6-amine, 3-methyl-1-(phenylacetyl)-4-(3,4,5-trimethoxyphenyl)-
CID 376463
N-[4-(3,4-Dimethoxy-phenyl)-5-methyl-2-phenyl-2H-pyrazol-3-yl]-acetamide
CID 988997
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
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-phenoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136226156
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-(3,4-dimethoxyphenyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 2967233

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 2941423) is 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is DKFPBRIHJBERSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-13-19-21(14-10-16(27-2)20(29-4)17(11-14)28-3)30-12-18(26)23-22(19)25(24-13)15-8-6-5-7-9-15/h5-11,21H,12H2,1-4H3,(H,23,26).
What are the key properties of 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 425.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 2941423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).