(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C16H19N3O2S2 — CID 96556683

IUPAC(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2ccsc2)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C16H19N3O2S2/c20-12-9-23-14(10-6-7-22-8-10)13-15(17-12)19(18-16(13)21)11-4-2-1-3-5-11/h6-8,11,14H,1-5,9H2,(H,17,20)(H,18,21)/t14-/m0/s1
InChIKeyXRZVLBACNFAHSW-AWEZNQCLSA-N
MW349.48 g/mol
LogP3.52
Rot. Bonds2

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

(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 96556683) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID96556683
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CS[C@@H](c2ccsc2)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C16H19N3O2S2/c20-12-9-23-14(10-6-7-22-8-10)13-15(17-12)19(18-16(13)21)11-4-2-1-3-5-11/h6-8,11,14H,1-5,9H2,(H,17,20)(H,18,21)/t14-/m0/s1
InChIKeyXRZVLBACNFAHSW-AWEZNQCLSA-N
XLogP3.52
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 71701508
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CID 96558177
(4R)-1-cyclooctyl-4-pyridin-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558335
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CID 96557095
1-cyclohexyl-4-(4-ethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 4027101
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CID 663023
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(4R)-1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266955
(4R)-1-cyclopentyl-4-(2-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97264632
(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558425
(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97263603

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 96556683) is (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CS[C@@H](c2ccsc2)c2c(n(C3CCCCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is XRZVLBACNFAHSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c20-12-9-23-14(10-6-7-22-8-10)13-15(17-12)19(18-16(13)21)11-4-2-1-3-5-11/h6-8,11,14H,1-5,9H2,(H,17,20)(H,18,21)/t14-/m0/s1.
What are the key properties of (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 349.48 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexyl-4-thiophen-3-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 96556683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).