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

C22H29N3O6S — CID 97426626

IUPAC(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)c(OC)c1OC
InChIInChI=1S/C22H29N3O6S/c1-22(2)10-12(8-9-31-22)25-20-16(21(27)24-25)19(32-11-15(26)23-20)13-6-7-14(28-3)18(30-5)17(13)29-4/h6-7,12,19H,8-11H2,1-5H3,(H,23,26)(H,24,27)/t12-,19+/m1/s1
InChIKeyNKQAOOUASLBYIM-BLVKFPJESA-N
MW463.56 g/mol
LogP3.11
Rot. Bonds5

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

(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97426626) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97426626
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)c(OC)c1OC
InChIInChI=1S/C22H29N3O6S/c1-22(2)10-12(8-9-31-22)25-20-16(21(27)24-25)19(32-11-15(26)23-20)13-6-7-14(28-3)18(30-5)17(13)29-4/h6-7,12,19H,8-11H2,1-5H3,(H,23,26)(H,24,27)/t12-,19+/m1/s1
InChIKeyNKQAOOUASLBYIM-BLVKFPJESA-N
XLogP3.11
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

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Related Compounds

(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409781
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409779
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425923
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trifluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426783
(4R)-4-(3-chloro-2-fluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425841
(4S)-4-(3-chloro-2-fluorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425842
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425695
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425858
1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829206
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-thiophen-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426504
(4S)-4-(3-bromophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426142
1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 91640322

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97426626) is (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)c(OC)c1OC.
What is the InChIKey of (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is NKQAOOUASLBYIM-BLVKFPJESA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-22(2)10-12(8-9-31-22)25-20-16(21(27)24-25)19(32-11-15(26)23-20)13-6-7-14(28-3)18(30-5)17(13)29-4/h6-7,12,19H,8-11H2,1-5H3,(H,23,26)(H,24,27)/t12-,19+/m1/s1.
What are the key properties of (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 463.56 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97426626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).