(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H19N3O2S2 — CID 135701974

IUPAC(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccsc2)cc1
InChIInChI=1S/C19H19N3O2S2/c1-11-16-17(13-8-9-25-10-13)26-12(2)19(23)20-18(16)22(21-11)14-4-6-15(24-3)7-5-14/h4-10,12,17H,1-3H3,(H,20,23)/t12-,17+/m0/s1
InChIKeyJRMNTEYAGGNEOF-YVEFUNNKSA-N
MW385.51 g/mol
LogP4.41
Rot. Bonds3

About (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135701974) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135701974
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccsc2)cc1
InChIInChI=1S/C19H19N3O2S2/c1-11-16-17(13-8-9-25-10-13)26-12(2)19(23)20-18(16)22(21-11)14-4-6-15(24-3)7-5-14/h4-10,12,17H,1-3H3,(H,20,23)/t12-,17+/m0/s1
InChIKeyJRMNTEYAGGNEOF-YVEFUNNKSA-N
XLogP4.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6R)-1-(4-methoxyphenyl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701939
(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
(4S,6S)-4-(2,5-dimethoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701795
(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-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135505536
2-[4-[(4R,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
CID 135959132
2-[4-[3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
CID 135505545
4-[(4S,6R)-3,6-dimethyl-1-(4-methylphenyl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 135701856
3-methyl-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135889033
(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701985
(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701919

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135701974) is (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-n2nc(C)c3c2NC(=O)[C@H](C)S[C@@H]3c2ccsc2)cc1.
What is the InChIKey of (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is JRMNTEYAGGNEOF-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-11-16-17(13-8-9-25-10-13)26-12(2)19(23)20-18(16)22(21-11)14-4-6-15(24-3)7-5-14/h4-10,12,17H,1-3H3,(H,20,23)/t12-,17+/m0/s1.
What are the key properties of (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 385.51 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).