(4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C20H25N3O5S2 — CID 97426703

IUPAC(4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)cc(OC)c1OC
InChIInChI=1S/C20H25N3O5S2/c1-26-13-8-11(9-14(27-2)17(13)28-3)18-16-19(21-15(24)10-30-18)23(22-20(16)25)12-4-6-29-7-5-12/h8-9,12,18H,4-7,10H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyBPERVBKUSRVNOK-SFHVURJKSA-N
MW451.57 g/mol
LogP3.05
Rot. Bonds5

About (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97426703) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97426703
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Name(4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)cc(OC)c1OC
InChIInChI=1S/C20H25N3O5S2/c1-26-13-8-11(9-14(27-2)17(13)28-3)18-16-19(21-15(24)10-30-18)23(22-20(16)25)12-4-6-29-7-5-12/h8-9,12,18H,4-7,10H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyBPERVBKUSRVNOK-SFHVURJKSA-N
XLogP3.05
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829430
1-cycloheptyl-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 663023
(4S)-4-(2,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425819
4-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71704823
(4S)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264293
4-(3-chlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828397
(4S)-4-(3-hydroxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426691
(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266955
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426585
4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828692
(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425766
4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828335

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97426703) is (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C2CCSCC2)cc(OC)c1OC.
What is the InChIKey of (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is BPERVBKUSRVNOK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-26-13-8-11(9-14(27-2)17(13)28-3)18-16-19(21-15(24)10-30-18)23(22-20(16)25)12-4-6-29-7-5-12/h8-9,12,18H,4-7,10H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 451.57 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(thian-4-yl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97426703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).