[1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C23H29N3O4S — CID 52950227

IUPAC[1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCC1(C)CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1
InChIInChI=1S/C23H29N3O4S/c1-23(2)9-5-6-16(14-23)26-21-17-7-3-4-8-19(17)31(28,29)15-18(21)20(24-26)22(27)25-10-12-30-13-11-25/h3-4,7-8,16H,5-6,9-15H2,1-2H3
InChIKeyZORGSCMDVCNGRP-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.45
Rot. Bonds2

About [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950227) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950227
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name[1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCC1(C)CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1
InChIInChI=1S/C23H29N3O4S/c1-23(2)9-5-6-16(14-23)26-21-17-7-3-4-8-19(17)31(28,29)15-18(21)20(24-26)22(27)25-10-12-30-13-11-25/h3-4,7-8,16H,5-6,9-15H2,1-2H3
InChIKeyZORGSCMDVCNGRP-UHFFFAOYSA-N
XLogP3.45
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950227) is [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is CC1(C)CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1.
What is the InChIKey of [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is ZORGSCMDVCNGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2)9-5-6-16(14-23)26-21-17-7-3-4-8-19(17)31(28,29)15-18(21)20(24-26)22(27)25-10-12-30-13-11-25/h3-4,7-8,16H,5-6,9-15H2,1-2H3.
What are the key properties of [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 443.57 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).