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

C17H17Cl2N3O3S — CID 97426396

IUPAC(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@H](c2ccc(Cl)cc2Cl)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C17H17Cl2N3O3S/c18-9-1-2-11(12(19)7-9)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyVAXCLXANFCQCDY-OAHLLOKOSA-N
MW414.31 g/mol
LogP3.61
Rot. Bonds2

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

(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97426396) has the molecular formula C17H17Cl2N3O3S and a molecular weight of 414.31 g/mol. Its IUPAC name is (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97426396
Molecular FormulaC17H17Cl2N3O3S
Molecular Weight414.31 g/mol
Exact Mass413.04
IUPAC Name(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@H](c2ccc(Cl)cc2Cl)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C17H17Cl2N3O3S/c18-9-1-2-11(12(19)7-9)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyVAXCLXANFCQCDY-OAHLLOKOSA-N
XLogP3.61
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426078
4-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71704823
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
4-(3-chlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828397
(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97263603
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-(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-(7-methoxy-2-oxo-1H-quinolin-3-yl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828910
(4S)-1-(oxan-4-yl)-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426777
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97426396) is (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@H](c2ccc(Cl)cc2Cl)c2c(n(C3CCOCC3)[nH]c2=O)N1.
What is the InChIKey of (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is VAXCLXANFCQCDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3S/c18-9-1-2-11(12(19)7-9)15-14-16(20-13(23)8-26-15)22(21-17(14)24)10-3-5-25-6-4-10/h1-2,7,10,15H,3-6,8H2,(H,20,23)(H,21,24)/t15-/m1/s1.
What are the key properties of (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 414.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97426396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).