(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

C19H22BrN3O3S — CID 97426142

IUPAC(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
SMILESCC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(Br)c2)CCO1
InChIInChI=1S/C19H22BrN3O3S/c1-19(2)9-13(6-7-26-19)23-17-15(18(25)22-23)16(27-10-14(24)21-17)11-4-3-5-12(20)8-11/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,21,24)(H,22,25)/t13-,16+/m1/s1
InChIKeyVSTPKGBYSHFQLM-CJNGLKHVSA-N
MW452.37 g/mol
LogP3.84
Rot. Bonds2

About (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

(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 (PubChem CID 97426142) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97426142
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name(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
SMILESCC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(Br)c2)CCO1
InChIInChI=1S/C19H22BrN3O3S/c1-19(2)9-13(6-7-26-19)23-17-15(18(25)22-23)16(27-10-14(24)21-17)11-4-3-5-12(20)8-11/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,21,24)(H,22,25)/t13-,16+/m1/s1
InChIKeyVSTPKGBYSHFQLM-CJNGLKHVSA-N
XLogP3.84
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
4-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-3,7-dioxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 97426447
(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)-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)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[3-(pyridin-3-ylmethoxy)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426769
(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-[(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
4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 75489663
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(Br)c2)CCO1.
What is the InChIKey of (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?
The InChIKey is VSTPKGBYSHFQLM-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-19(2)9-13(6-7-26-19)23-17-15(18(25)22-23)16(27-10-14(24)21-17)11-4-3-5-12(20)8-11/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,21,24)(H,22,25)/t13-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97426142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).