1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C14H17N3OS2 — CID 135632810

IUPAC1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)(C)n1ncc2c1NC(=O)CSC2c1ccsc1
InChIInChI=1S/C14H17N3OS2/c1-14(2,3)17-13-10(6-15-17)12(9-4-5-19-7-9)20-8-11(18)16-13/h4-7,12H,8H2,1-3H3,(H,16,18)
InChIKeyAUOJDROXBOHKKP-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.47
Rot. Bonds1

About 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632810) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632810
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)(C)n1ncc2c1NC(=O)CSC2c1ccsc1
InChIInChI=1S/C14H17N3OS2/c1-14(2,3)17-13-10(6-15-17)12(9-4-5-19-7-9)20-8-11(18)16-13/h4-7,12H,8H2,1-3H3,(H,16,18)
InChIKeyAUOJDROXBOHKKP-UHFFFAOYSA-N
XLogP3.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-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

N-(2-cyclopentylpyrazol-3-yl)-3-thiophen-3-ylpropanamide
CID 45843185
1-tert-butyl-4-(thiophen-3-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135632979
1-cyclopentyl-4-(thiophen-2-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135634551
N-(2-propan-2-ylpyrazol-3-yl)-3-thiophen-3-ylpropanamide
CID 47110779
N-(2-cyclohexylpyrazol-3-yl)-2-thiophen-3-ylacetamide
CID 16231330
N-(1-methylpyrazol-3-yl)-3-thiophen-3-ylpropanamide
CID 28028640
N-(2-propan-2-ylpyrazol-3-yl)-2-thiophen-3-ylacetamide
CID 30183297
N-[2-(2-methylpropyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 35440479
N-(2-propylpyrazol-3-yl)-3-thiophen-3-ylpropanamide
CID 38995471
2-methylsulfanyl-N-[2-[(3-methylthiophen-2-yl)methyl]pyrazol-3-yl]acetamide
CID 75412941
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-thiophen-3-ylacetamide
CID 79499018
N-(2-cyclohexylpyrazol-3-yl)-3-thiophen-3-ylpropanamide
CID 133984794

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632810) is 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)(C)n1ncc2c1NC(=O)CSC2c1ccsc1.
What is the InChIKey of 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AUOJDROXBOHKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-14(2,3)17-13-10(6-15-17)12(9-4-5-19-7-9)20-8-11(18)16-13/h4-7,12H,8H2,1-3H3,(H,16,18).
What are the key properties of 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 307.44 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).