(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

C17H21N3O3S2 — CID 97426504

IUPAC(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
SMILESCC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccs2)CCO1
InChIInChI=1S/C17H21N3O3S2/c1-17(2)8-10(5-6-23-17)20-15-13(16(22)19-20)14(11-4-3-7-24-11)25-9-12(21)18-15/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,18,21)(H,19,22)/t10-,14-/m1/s1
InChIKeyOTUPUQZPPFEBOK-QMTHXVAHSA-N
MW379.51 g/mol
LogP3.14
Rot. Bonds2

About (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

(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 (PubChem CID 97426504) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97426504
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name(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
SMILESCC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccs2)CCO1
InChIInChI=1S/C17H21N3O3S2/c1-17(2)8-10(5-6-23-17)20-15-13(16(22)19-20)14(11-4-3-7-24-11)25-9-12(21)18-15/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,18,21)(H,19,22)/t10-,14-/m1/s1
InChIKeyOTUPUQZPPFEBOK-QMTHXVAHSA-N
XLogP3.14
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(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-(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-(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
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426211

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2cccs2)CCO1.
What is the InChIKey of (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?
The InChIKey is OTUPUQZPPFEBOK-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-17(2)8-10(5-6-23-17)20-15-13(16(22)19-20)14(11-4-3-7-24-11)25-9-12(21)18-15/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,18,21)(H,19,22)/t10-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.51 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97426504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).