2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione

C23H29NO6S — CID 11201709

IUPAC2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione
SMILESCC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1C(=O)CCCC1=O)c2CN1CCOCC1
InChIInChI=1S/C23H29NO6S/c1-23(2)8-13-31(28,29)22-16(14-24-9-11-30-12-10-24)15(6-7-17(22)23)21(27)20-18(25)4-3-5-19(20)26/h6-7,20H,3-5,8-14H2,1-2H3
InChIKeyBEUWDVJELJDAOZ-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.09
Rot. Bonds4

About 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione

2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione (PubChem CID 11201709) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione
PubChem CID11201709
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione
SMILESCC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1C(=O)CCCC1=O)c2CN1CCOCC1
InChIInChI=1S/C23H29NO6S/c1-23(2)8-13-31(28,29)22-16(14-24-9-11-30-12-10-24)15(6-7-17(22)23)21(27)20-18(25)4-3-5-19(20)26/h6-7,20H,3-5,8-14H2,1-2H3
InChIKeyBEUWDVJELJDAOZ-UHFFFAOYSA-N
XLogP2.09
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Methylmorpholin-4-yl)methyl]thioxanthen-9-one
CID 69765568
2-Methyl-1-(morpholin-4-ylmethyl)thioxanthen-9-one
CID 140493976
1-(Morpholin-4-ylmethyl)thioxanthen-9-one
CID 151389148
1-Methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one
CID 154059040
3-(2,6-Dimethylmorpholine-4-carbonyl)-10,10-dioxothioxanthen-9-one
CID 18225227

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione (CID 11201709) is 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione is CC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1C(=O)CCCC1=O)c2CN1CCOCC1.
What is the InChIKey of 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione?
The InChIKey is BEUWDVJELJDAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-23(2)8-13-31(28,29)22-16(14-24-9-11-30-12-10-24)15(6-7-17(22)23)21(27)20-18(25)4-3-5-19(20)26/h6-7,20H,3-5,8-14H2,1-2H3.
What are the key properties of 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione?
2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione has a molecular weight of 447.55 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethyl-8-(morpholin-4-ylmethyl)-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11201709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).