acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione

C47H39N9O10S2 — CID 159345066

IUPACacetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione
SMILESCC(=O)O.Cn1c(N)cc(=O)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)C(c1ccc3nsnc3c1)C1=C(C2)c2ccccc2C1=O.O=C1CC(=O)c2ccccc21.O=Cc1ccc2nsnc2c1
InChIInChI=1S/C23H16N4O3S.C9H6O2.C7H4N2OS.C6H9N3O2.C2H4O2/c1-26-17-10-14-12-5-3-4-6-13(12)21(28)19(14)18(20(17)22(29)27(2)23(26)30)11-7-8-15-16(9-11)25-31-24-15;10-8-5-9(11)7-4-2-1-3-6(7)8;10-4-5-1-2-6-7(3-5)9-11-8-6;1-8-4(7)3-5(10)9(2)6(8)11;1-2(3)4/h3-9,18H,10H2,1-2H3;1-4H,5H2;1-4H;3H,7H2,1-2H3;1H3,(H,3,4)
InChIKeyRMGVMVSOBHCGDG-UHFFFAOYSA-N
MW954.02 g/mol
LogP4.14
Rot. Bonds2

About acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione

acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione (PubChem CID 159345066) has the molecular formula C47H39N9O10S2 and a molecular weight of 954.02 g/mol. Its IUPAC name is acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione.

Molecular Properties

Compound Nameacetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione
PubChem CID159345066
Molecular FormulaC47H39N9O10S2
Molecular Weight954.02 g/mol
Exact Mass953.23
IUPAC Nameacetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione
SMILESCC(=O)O.Cn1c(N)cc(=O)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)C(c1ccc3nsnc3c1)C1=C(C2)c2ccccc2C1=O.O=C1CC(=O)c2ccccc21.O=Cc1ccc2nsnc2c1
InChIInChI=1S/C23H16N4O3S.C9H6O2.C7H4N2OS.C6H9N3O2.C2H4O2/c1-26-17-10-14-12-5-3-4-6-13(12)21(28)19(14)18(20(17)22(29)27(2)23(26)30)11-7-8-15-16(9-11)25-31-24-15;10-8-5-9(11)7-4-2-1-3-6(7)8;10-4-5-1-2-6-7(3-5)9-11-8-6;1-8-4(7)3-5(10)9(2)6(8)11;1-2(3)4/h3-9,18H,10H2,1-2H3;1-4H,5H2;1-4H;3H,7H2,1-2H3;1H3,(H,3,4)
InChIKeyRMGVMVSOBHCGDG-UHFFFAOYSA-N
XLogP4.14
TPSA271.16 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.02
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione with MolForge

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Related Compounds

2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 118938099
1,3-dimethyl-5-(2-methylpropyl)-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione
CID 159418838
6-amino-1,3-dimethylpyrimidine-2,4-dione;ethane
CID 143481182
2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate
CID 54741152
2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3467918
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1129347
(2R)-2-(4-tert-butylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1153042
(2R)-5,7-dimethyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1286461
[4-[(2S)-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 1371640
(5R)-1,3,8,8-tetramethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 41092551
N-benzyl-1,3-dimethyl-2,4,7-trioxo-8H-pyrido[3,2-d]pyrimidine-6-carboxamide
CID 101349667
ethyl 1,3,7-trimethyl-2,4-dioxo-5-(3-phenoxyphenyl)-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 123763150

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione?
The IUPAC name of acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione (CID 159345066) is acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione.
What is the SMILES notation for acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione?
The canonical SMILES for acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione is CC(=O)O.Cn1c(N)cc(=O)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)C(c1ccc3nsnc3c1)C1=C(C2)c2ccccc2C1=O.O=C1CC(=O)c2ccccc21.O=Cc1ccc2nsnc2c1.
What is the InChIKey of acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione?
The InChIKey is RMGVMVSOBHCGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S.C9H6O2.C7H4N2OS.C6H9N3O2.C2H4O2/c1-26-17-10-14-12-5-3-4-6-13(12)21(28)19(14)18(20(17)22(29)27(2)23(26)30)11-7-8-15-16(9-11)25-31-24-15;10-8-5-9(11)7-4-2-1-3-6(7)8;10-4-5-1-2-6-7(3-5)9-11-8-6;1-8-4(7)3-5(10)9(2)6(8)11;1-2(3)4/h3-9,18H,10H2,1-2H3;1-4H,5H2;1-4H;3H,7H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione?
acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione has a molecular weight of 954.02 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-amino-1,3-dimethylpyrimidine-2,4-dione;2,1,3-benzothiadiazole-5-carbaldehyde;5-(2,1,3-benzothiadiazol-5-yl)-1,3-dimethyl-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione;indene-1,3-dione is sourced from PubChem (CID 159345066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).