(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H20ClN3O2S — CID 136807402

IUPAC(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-3-27-17-7-5-4-6-16(17)20-19-13(2)24-25(15-10-8-14(22)9-11-15)21(19)23-18(26)12-28-20/h4-11,20H,3,12H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyLJHKDNMYGJXASY-FQEVSTJZSA-N
MW413.93 g/mol
LogP5.01
Rot. Bonds4

About (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807402) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807402
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-3-27-17-7-5-4-6-16(17)20-19-13(2)24-25(15-10-8-14(22)9-11-15)21(19)23-18(26)12-28-20/h4-11,20H,3,12H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyLJHKDNMYGJXASY-FQEVSTJZSA-N
XLogP5.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871533
(4R)-1-(3-chloro-4-methylphenyl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910228
(4R)-1-(4-fluorophenyl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871548
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136882987
4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893253
(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419
(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910224
4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589
(4S)-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807316
1-(4-methoxyphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823494
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807402) is (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1ccc(Cl)cc1.
What is the InChIKey of (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LJHKDNMYGJXASY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-3-27-17-7-5-4-6-16(17)20-19-13(2)24-25(15-10-8-14(22)9-11-15)21(19)23-18(26)12-28-20/h4-11,20H,3,12H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 413.93 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).