(4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C23H25N3O3S — CID 135701876

IUPAC(4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)c1OC
InChIInChI=1S/C23H25N3O3S/c1-13-8-6-9-16(12-13)26-22-19(14(2)25-26)21(30-15(3)23(27)24-22)17-10-7-11-18(28-4)20(17)29-5/h6-12,15,21H,1-5H3,(H,24,27)/t15-,21-/m1/s1
InChIKeyXCFCAEKIYBVCFL-QVKFZJNVSA-N
MW423.54 g/mol
LogP4.67
Rot. Bonds4

About (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135701876) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135701876
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)c1OC
InChIInChI=1S/C23H25N3O3S/c1-13-8-6-9-16(12-13)26-22-19(14(2)25-26)21(30-15(3)23(27)24-22)17-10-7-11-18(28-4)20(17)29-5/h6-12,15,21H,1-5H3,(H,24,27)/t15-,21-/m1/s1
InChIKeyXCFCAEKIYBVCFL-QVKFZJNVSA-N
XLogP4.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135959139
(4S,6S)-4-(2,5-dimethoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701795
4-(2,3-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823619
(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701798
(4S,6R)-4-(3,4-dimethoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701839
(4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807678
4-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135505536
(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910224
(4R,6R)-1-(4-methoxyphenyl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701939
(4S,6S)-4-(3-hydroxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701849
4-(2,3-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654668
(4S)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871153

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135701876) is (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)c1OC.
What is the InChIKey of (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XCFCAEKIYBVCFL-QVKFZJNVSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-13-8-6-9-16(12-13)26-22-19(14(2)25-26)21(30-15(3)23(27)24-22)17-10-7-11-18(28-4)20(17)29-5/h6-12,15,21H,1-5H3,(H,24,27)/t15-,21-/m1/s1.
What are the key properties of (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 423.54 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).