(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

C20H25N3O4S — CID 1409781

IUPAC(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
SMILESCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H25N3O4S/c1-20(2)10-12(8-9-27-20)23-18-16(19(25)22-23)17(28-11-15(24)21-18)13-6-4-5-7-14(13)26-3/h4-7,12,17H,8-11H2,1-3H3,(H,21,24)(H,22,25)/t12-,17-/m0/s1
InChIKeyUEPNIWSBMBAOKJ-SJCJKPOMSA-N
MW403.50 g/mol
LogP3.09
Rot. Bonds3

About (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

(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 (PubChem CID 1409781) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1409781
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(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
SMILESCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H25N3O4S/c1-20(2)10-12(8-9-27-20)23-18-16(19(25)22-23)17(28-11-15(24)21-18)13-6-4-5-7-14(13)26-3/h4-7,12,17H,8-11H2,1-3H3,(H,21,24)(H,22,25)/t12-,17-/m0/s1
InChIKeyUEPNIWSBMBAOKJ-SJCJKPOMSA-N
XLogP3.09
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
1-cyclooctyl-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71705541
(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)-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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@H]1CCOC(C)(C)C1.
What is the InChIKey of (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?
The InChIKey is UEPNIWSBMBAOKJ-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2)10-12(8-9-27-20)23-18-16(19(25)22-23)17(28-11-15(24)21-18)13-6-4-5-7-14(13)26-3/h4-7,12,17H,8-11H2,1-3H3,(H,21,24)(H,22,25)/t12-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.50 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1409781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).