4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C23H22N2O3S — CID 112772888

IUPAC4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCc1ccc2c(Cn3cnc4sc5c(c4c3=O)CCCCC5)cc(=O)oc2c1C
InChIInChI=1S/C23H22N2O3S/c1-13-8-9-16-15(10-19(26)28-21(16)14(13)2)11-25-12-24-22-20(23(25)27)17-6-4-3-5-7-18(17)29-22/h8-10,12H,3-7,11H2,1-2H3
InChIKeyCUHXWMLCLHUNGC-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.50
Rot. Bonds2

About 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 112772888) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID112772888
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCc1ccc2c(Cn3cnc4sc5c(c4c3=O)CCCCC5)cc(=O)oc2c1C
InChIInChI=1S/C23H22N2O3S/c1-13-8-9-16-15(10-19(26)28-21(16)14(13)2)11-25-12-24-22-20(23(25)27)17-6-4-3-5-7-18(17)29-22/h8-10,12H,3-7,11H2,1-2H3
InChIKeyCUHXWMLCLHUNGC-UHFFFAOYSA-N
XLogP4.50
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methylpyrazin-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 146137280
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 75402578
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
11-[(4-bromo-2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630068
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
11-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16764800
11-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46435502
11-[(2-morpholin-4-yl-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 122504399
3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875684
3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10687172
4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112795640
3-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4179731

Frequently Asked Questions

What is the IUPAC name of 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 112772888) is 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is Cc1ccc2c(Cn3cnc4sc5c(c4c3=O)CCCCC5)cc(=O)oc2c1C.
What is the InChIKey of 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is CUHXWMLCLHUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-13-8-9-16-15(10-19(26)28-21(16)14(13)2)11-25-12-24-22-20(23(25)27)17-6-4-3-5-7-18(17)29-22/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 406.51 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 112772888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).