(2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

C19H21N5OS — CID 155553401

IUPAC(2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESO=C([C@H](c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1
InChIInChI=1S/C19H21N5OS/c25-18(23-10-6-1-2-7-11-23)16(14-8-4-3-5-9-14)24-13-20-17-15(19(24)26)12-21-22-17/h3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22)/t16-/m0/s1
InChIKeyQMTXHVQZKUWGBF-INIZCTEOSA-N
MW367.48 g/mol
LogP3.48
Rot. Bonds3

About (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone

(2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 155553401) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
PubChem CID155553401
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESO=C([C@H](c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1
InChIInChI=1S/C19H21N5OS/c25-18(23-10-6-1-2-7-11-23)16(14-8-4-3-5-9-14)24-13-20-17-15(19(24)26)12-21-22-17/h3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22)/t16-/m0/s1
InChIKeyQMTXHVQZKUWGBF-INIZCTEOSA-N
XLogP3.48
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 155553401) is (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is O=C([C@H](c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is QMTXHVQZKUWGBF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5OS/c25-18(23-10-6-1-2-7-11-23)16(14-8-4-3-5-9-14)24-13-20-17-15(19(24)26)12-21-22-17/h3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
(2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 367.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 155553401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).