(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone

C14H19N3OS2 — CID 166227098

IUPAC(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone
SMILESCc1nn(C)c2sc(C(=O)N3CCSC(C)CC3)cc12
InChIInChI=1S/C14H19N3OS2/c1-9-4-5-17(6-7-19-9)13(18)12-8-11-10(2)15-16(3)14(11)20-12/h8-9H,4-7H2,1-3H3
InChIKeyYKFLPXBOPBZURH-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.91
Rot. Bonds1

About (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone

(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone (PubChem CID 166227098) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone
PubChem CID166227098
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone
SMILESCc1nn(C)c2sc(C(=O)N3CCSC(C)CC3)cc12
InChIInChI=1S/C14H19N3OS2/c1-9-4-5-17(6-7-19-9)13(18)12-8-11-10(2)15-16(3)14(11)20-12/h8-9H,4-7H2,1-3H3
InChIKeyYKFLPXBOPBZURH-UHFFFAOYSA-N
XLogP2.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-methylpiperidin-1-yl)methanone
CID 51305036
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416107
1-[1-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]imidazolidin-2-one
CID 56816839
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578757
1-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118960
6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128069
[2-[1-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
CID 3590270
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95286876
[3-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone
CID 49216993
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(2-methylpiperazin-1-yl)methanone
CID 119471958
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)methanone
CID 25408411
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51305041

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone (CID 166227098) is (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone is Cc1nn(C)c2sc(C(=O)N3CCSC(C)CC3)cc12.
What is the InChIKey of (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is YKFLPXBOPBZURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-9-4-5-17(6-7-19-9)13(18)12-8-11-10(2)15-16(3)14(11)20-12/h8-9H,4-7H2,1-3H3.
What are the key properties of (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone?
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 309.46 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 166227098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).