[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate

C26H34N2O5S — CID 15483716

IUPAC[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)C2CCCCC2)c(C)c2c1S(=O)(=O)CCC2(C)C
InChIInChI=1S/C26H34N2O5S/c1-15-14-19(16(2)21-23(15)34(31,32)13-12-26(21,4)5)22(29)20-17(3)27-28(6)24(20)33-25(30)18-10-8-7-9-11-18/h14,18H,7-13H2,1-6H3
InChIKeyPJDDRSKSZBDZIF-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.52
Rot. Bonds4

About [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate

[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate (PubChem CID 15483716) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate
PubChem CID15483716
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)C2CCCCC2)c(C)c2c1S(=O)(=O)CCC2(C)C
InChIInChI=1S/C26H34N2O5S/c1-15-14-19(16(2)21-23(15)34(31,32)13-12-26(21,4)5)22(29)20-17(3)27-28(6)24(20)33-25(30)18-10-8-7-9-11-18/h14,18H,7-13H2,1-6H3
InChIKeyPJDDRSKSZBDZIF-UHFFFAOYSA-N
XLogP4.52
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate?
The IUPAC name of [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate (CID 15483716) is [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate?
The canonical SMILES for [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate is Cc1cc(C(=O)c2c(C)nn(C)c2OC(=O)C2CCCCC2)c(C)c2c1S(=O)(=O)CCC2(C)C.
What is the InChIKey of [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate?
The InChIKey is PJDDRSKSZBDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-15-14-19(16(2)21-23(15)34(31,32)13-12-26(21,4)5)22(29)20-17(3)27-28(6)24(20)33-25(30)18-10-8-7-9-11-18/h14,18H,7-13H2,1-6H3.
What are the key properties of [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate?
[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate has a molecular weight of 486.63 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] cyclohexanecarboxylate is sourced from PubChem (CID 15483716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).