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

C20H20N4O3S — CID 135658754

IUPAC4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(OC)cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccn2)c1
InChIInChI=1S/C20H20N4O3S/c1-12-18-19(13-8-14(26-2)10-15(9-13)27-3)28-11-17(25)22-20(18)24(23-12)16-6-4-5-7-21-16/h4-10,19H,11H2,1-3H3,(H,22,25)
InChIKeyATMUVAFEJXJWHU-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.37
Rot. Bonds4

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

4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135658754) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135658754
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(OC)cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccn2)c1
InChIInChI=1S/C20H20N4O3S/c1-12-18-19(13-8-14(26-2)10-15(9-13)27-3)28-11-17(25)22-20(18)24(23-12)16-6-4-5-7-21-16/h4-10,19H,11H2,1-3H3,(H,22,25)
InChIKeyATMUVAFEJXJWHU-UHFFFAOYSA-N
XLogP3.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,4-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635423
(4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669794
3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634563
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669706
(4S)-4-(3-methoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950507
4-[(4R)-3-methyl-7-oxo-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 136667117
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669694
3-methyl-4-(3-phenoxyphenyl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654978
4-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823581
(4S)-3-methyl-1-pyrimidin-2-yl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135882714
3-methyl-1-pyrimidin-2-yl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655835

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135658754) is 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc(OC)cc(C2SCC(=O)Nc3c2c(C)nn3-c2ccccn2)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ATMUVAFEJXJWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-18-19(13-8-14(26-2)10-15(9-13)27-3)28-11-17(25)22-20(18)24(23-12)16-6-4-5-7-21-16/h4-10,19H,11H2,1-3H3,(H,22,25).
What are the key properties of 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 396.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).