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

C23H25N3O3S — CID 136910224

IUPAC(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cccc(OC)c2OC)cc1
InChIInChI=1S/C23H25N3O3S/c1-5-15-9-11-16(12-10-15)26-23-20(14(2)25-26)22(30-13-19(27)24-23)17-7-6-8-18(28-3)21(17)29-4/h6-12,22H,5,13H2,1-4H3,(H,24,27)/t22-/m1/s1
InChIKeyVDBFOADPNLPOEX-JOCHJYFZSA-N
MW423.54 g/mol
LogP4.54
Rot. Bonds5

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

(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136910224) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136910224
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cccc(OC)c2OC)cc1
InChIInChI=1S/C23H25N3O3S/c1-5-15-9-11-16(12-10-15)26-23-20(14(2)25-26)22(30-13-19(27)24-23)17-7-6-8-18(28-3)21(17)29-4/h6-12,22H,5,13H2,1-4H3,(H,24,27)/t22-/m1/s1
InChIKeyVDBFOADPNLPOEX-JOCHJYFZSA-N
XLogP4.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823619
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136887947
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136882987
4-(2,3-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654668
(4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871564
4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823635
(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807402
(4R)-1-(4-fluorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136698956
1-(4-methoxyphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823494
(4S)-4-(5-bromo-2-methoxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807629
(4R)-1-(3-chloro-4-methylphenyl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910228
(4S)-4-(2,3-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807320

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136910224) is (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2cccc(OC)c2OC)cc1.
What is the InChIKey of (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is VDBFOADPNLPOEX-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-15-9-11-16(12-10-15)26-23-20(14(2)25-26)22(30-13-19(27)24-23)17-7-6-8-18(28-3)21(17)29-4/h6-12,22H,5,13H2,1-4H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 423.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136910224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).