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

C23H25N3O4S — CID 136887953

IUPAC(4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C23H25N3O4S/c1-13-8-6-7-9-16(13)26-23-20(14(2)25-26)22(31-12-19(27)24-23)15-10-17(28-3)21(30-5)18(11-15)29-4/h6-11,22H,12H2,1-5H3,(H,24,27)/t22-/m0/s1
InChIKeyAYAIEYMXVZHKCU-QFIPXVFZSA-N
MW439.54 g/mol
LogP4.29
Rot. Bonds5

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

(4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136887953) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136887953
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C23H25N3O4S/c1-13-8-6-7-9-16(13)26-23-20(14(2)25-26)22(31-12-19(27)24-23)15-10-17(28-3)21(30-5)18(11-15)29-4/h6-11,22H,12H2,1-5H3,(H,24,27)/t22-/m0/s1
InChIKeyAYAIEYMXVZHKCU-QFIPXVFZSA-N
XLogP4.29
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807692
(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
(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-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135546839
(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687
(4S)-4-(4-ethoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871630
1-(2-chlorophenyl)-4-(2,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823626
(4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807455
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658754

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136887953) is (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2C)cc(OC)c1OC.
What is the InChIKey of (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AYAIEYMXVZHKCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-13-8-6-7-9-16(13)26-23-20(14(2)25-26)22(31-12-19(27)24-23)15-10-17(28-3)21(30-5)18(11-15)29-4/h6-11,22H,12H2,1-5H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 439.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136887953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).