(4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C17H21N3O3S — CID 2040885

IUPAC(4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccccc1OC
InChIInChI=1S/C17H21N3O3S/c1-4-10(2)20-16-14(17(22)19-20)15(24-9-13(21)18-16)11-7-5-6-8-12(11)23-3/h5-8,10,15H,4,9H2,1-3H3,(H,18,21)(H,19,22)/t10-,15+/m0/s1
InChIKeySFDRUSLZKZRGIW-ZUZCIYMTSA-N
MW347.44 g/mol
LogP2.93
Rot. Bonds4

About (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 2040885) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID2040885
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccccc1OC
InChIInChI=1S/C17H21N3O3S/c1-4-10(2)20-16-14(17(22)19-20)15(24-9-13(21)18-16)11-7-5-6-8-12(11)23-3/h5-8,10,15H,4,9H2,1-3H3,(H,18,21)(H,19,22)/t10-,15+/m0/s1
InChIKeySFDRUSLZKZRGIW-ZUZCIYMTSA-N
XLogP2.93
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-[(2R)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2040884
(4S)-4-(2-ethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1398884
(4S)-1-[(2S)-butan-2-yl]-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 753716
(4S)-1-pentan-3-yl-4-(2-propoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 2043145
4-(4-bromophenyl)-1-butan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4563230
1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71705541
(4S)-1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266139
(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1243950
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
4-(4-methoxyphenyl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3412886
(4R)-1-pentan-3-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933455
4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71706727

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 2040885) is (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC[C@H](C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1ccccc1OC.
What is the InChIKey of (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is SFDRUSLZKZRGIW-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-10(2)20-16-14(17(22)19-20)15(24-9-13(21)18-16)11-7-5-6-8-12(11)23-3/h5-8,10,15H,4,9H2,1-3H3,(H,18,21)(H,19,22)/t10-,15+/m0/s1.
What are the key properties of (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 347.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S)-butan-2-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 2040885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).