(5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

C16H19N3O3S3 — CID 95390067

IUPAC(5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1SCC(=O)Nc2ccsc21
InChIInChI=1S/C16H19N3O3S3/c1-9-14(10(2)19(18-9)11-4-6-25(21,22)8-11)16-15-12(3-5-23-15)17-13(20)7-24-16/h3,5,11,16H,4,6-8H2,1-2H3,(H,17,20)/t11-,16-/m1/s1
InChIKeyKESBASQNYMOTQS-BDJLRTHQSA-N
MW397.55 g/mol
LogP2.70
Rot. Bonds2

About (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

(5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (PubChem CID 95390067) has the molecular formula C16H19N3O3S3 and a molecular weight of 397.55 g/mol. Its IUPAC name is (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name(5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
PubChem CID95390067
Molecular FormulaC16H19N3O3S3
Molecular Weight397.55 g/mol
Exact Mass397.06
IUPAC Name(5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1SCC(=O)Nc2ccsc21
InChIInChI=1S/C16H19N3O3S3/c1-9-14(10(2)19(18-9)11-4-6-25(21,22)8-11)16-15-12(3-5-23-15)17-13(20)7-24-16/h3,5,11,16H,4,6-8H2,1-2H3,(H,17,20)/t11-,16-/m1/s1
InChIKeyKESBASQNYMOTQS-BDJLRTHQSA-N
XLogP2.70
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-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)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669748
(4S)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669728
1-(1,1-dioxothiolan-3-yl)-4-(4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135634137
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(3-methylthiophen-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632528
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136854134
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669781
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669917
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 40954280
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389574
(4R)-4-(1,5-dimethylpyrazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887280
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632756
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887344

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The IUPAC name of (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (CID 95390067) is (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.
What is the SMILES notation for (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The canonical SMILES for (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1SCC(=O)Nc2ccsc21.
What is the InChIKey of (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The InChIKey is KESBASQNYMOTQS-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H19N3O3S3/c1-9-14(10(2)19(18-9)11-4-6-25(21,22)8-11)16-15-12(3-5-23-15)17-13(20)7-24-16/h3,5,11,16H,4,6-8H2,1-2H3,(H,17,20)/t11-,16-/m1/s1.
What are the key properties of (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
(5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one has a molecular weight of 397.55 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is sourced from PubChem (CID 95390067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).