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

C23H23N3O2S — CID 136807443

IUPAC(4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESC=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23N3O2S/c1-4-13-28-19-11-7-17(8-12-19)22-21-16(3)25-26(18-9-5-15(2)6-10-18)23(21)24-20(27)14-29-22/h4-12,22H,1,13-14H2,2-3H3,(H,24,27)/t22-/m0/s1
InChIKeyMRYSPOULSXYYQS-QFIPXVFZSA-N
MW405.52 g/mol
LogP4.83
Rot. Bonds5

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

(4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807443) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807443
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESC=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23N3O2S/c1-4-13-28-19-11-7-17(8-12-19)22-21-16(3)25-26(18-9-5-15(2)6-10-18)23(21)24-20(27)14-29-22/h4-12,22H,1,13-14H2,2-3H3,(H,24,27)/t22-/m0/s1
InChIKeyMRYSPOULSXYYQS-QFIPXVFZSA-N
XLogP4.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589
(4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807564
4-[4-(dimethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823658
(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419
(4R)-3-methyl-1-phenyl-4-(4-phenylmethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1314984
4-(4-butoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941709
1-(3-chloro-4-methylphenyl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135896605
1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893263
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823613
4-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823581
(4R)-4-(3-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807386
1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640049

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807443) is (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1.
What is the InChIKey of (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is MRYSPOULSXYYQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-4-13-28-19-11-7-17(8-12-19)22-21-16(3)25-26(18-9-5-15(2)6-10-18)23(21)24-20(27)14-29-22/h4-12,22H,1,13-14H2,2-3H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 405.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-1-(4-methylphenyl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).