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

C16H18N4O2S2 — CID 71828335

IUPAC4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2cccnc2)c2c(n(C3CCSCC3)[nH]c2=O)N1
InChIInChI=1S/C16H18N4O2S2/c21-12-9-24-14(10-2-1-5-17-8-10)13-15(18-12)20(19-16(13)22)11-3-6-23-7-4-11/h1-2,5,8,11,14H,3-4,6-7,9H2,(H,18,21)(H,19,22)
InChIKeyAMOHRZBMNFDJRW-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.41
Rot. Bonds2

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

4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71828335) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71828335
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2cccnc2)c2c(n(C3CCSCC3)[nH]c2=O)N1
InChIInChI=1S/C16H18N4O2S2/c21-12-9-24-14(10-2-1-5-17-8-10)13-15(18-12)20(19-16(13)22)11-3-6-23-7-4-11/h1-2,5,8,11,14H,3-4,6-7,9H2,(H,18,21)(H,19,22)
InChIKeyAMOHRZBMNFDJRW-UHFFFAOYSA-N
XLogP2.41
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-cyclooctyl-4-pyridin-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558335
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
1-cyclooctyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701508
4-(3,4-dimethoxyphenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71829430
2-[3-[(4S)-3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
CID 97496396
(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
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96556683
(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96557095
(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
(4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426314

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71828335) is 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CSC(c2cccnc2)c2c(n(C3CCSCC3)[nH]c2=O)N1.
What is the InChIKey of 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is AMOHRZBMNFDJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c21-12-9-24-14(10-2-1-5-17-8-10)13-15(18-12)20(19-16(13)22)11-3-6-23-7-4-11/h1-2,5,8,11,14H,3-4,6-7,9H2,(H,18,21)(H,19,22).
What are the key properties of 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 362.48 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71828335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).