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

C12H13N3OS2 — CID 95389574

IUPAC(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCc1c([C@H]2SCC(=O)Nc3ccsc32)cnn1C
InChIInChI=1S/C12H13N3OS2/c1-7-8(5-13-15(7)2)11-12-9(3-4-17-12)14-10(16)6-18-11/h3-5,11H,6H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeyDBTRKFSEUGOBQJ-LLVKDONJSA-N
MW279.39 g/mol
LogP2.56
Rot. Bonds1

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

(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (PubChem CID 95389574) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
PubChem CID95389574
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCc1c([C@H]2SCC(=O)Nc3ccsc32)cnn1C
InChIInChI=1S/C12H13N3OS2/c1-7-8(5-13-15(7)2)11-12-9(3-4-17-12)14-10(16)6-18-11/h3-5,11H,6H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeyDBTRKFSEUGOBQJ-LLVKDONJSA-N
XLogP2.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5R)-5-thiophen-3-yl-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95390454
4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854217
(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557548
5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 53369857
1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632641
methyl 4-[(5R)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390408
methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390409
(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
(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389686
4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632839
(5S)-5-(6-chloro-4H-1,3-benzodioxin-8-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95390671
(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389530

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The IUPAC name of (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (CID 95389574) is (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.
What is the SMILES notation for (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The canonical SMILES for (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is Cc1c([C@H]2SCC(=O)Nc3ccsc32)cnn1C.
What is the InChIKey of (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The InChIKey is DBTRKFSEUGOBQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-7-8(5-13-15(7)2)11-12-9(3-4-17-12)14-10(16)6-18-11/h3-5,11H,6H2,1-2H3,(H,14,16)/t11-/m1/s1.
What are the key properties of (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one has a molecular weight of 279.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is sourced from PubChem (CID 95389574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).