4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione

C21H12N6O3S2 — CID 15319438

IUPAC4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione
SMILESO=C1NNC(=O)C1Sc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C21H12N6O3S2/c28-17-16(18(29)26-25-17)32-21-24-13-14-19(23-12-9-5-4-8-11(12)22-14)31-15(13)20(30)27(21)10-6-2-1-3-7-10/h1-9,16H,(H,25,28)(H,26,29)
InChIKeyWVLJQYFIBKSSAK-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.17
Rot. Bonds3

About 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione

4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione (PubChem CID 15319438) has the molecular formula C21H12N6O3S2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione
PubChem CID15319438
Molecular FormulaC21H12N6O3S2
Molecular Weight460.50 g/mol
Exact Mass460.04
IUPAC Name4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione
SMILESO=C1NNC(=O)C1Sc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C21H12N6O3S2/c28-17-16(18(29)26-25-17)32-21-24-13-14-19(23-12-9-5-4-8-11(12)22-14)31-15(13)20(30)27(21)10-6-2-1-3-7-10/h1-9,16H,(H,25,28)(H,26,29)
InChIKeyWVLJQYFIBKSSAK-UHFFFAOYSA-N
XLogP2.17
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl [(4-oxo-3-phenyl-3,4-dihydropyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-2-yl)sulfanyl]acetate
CID 1229569
2-methylpyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-4(3H)-one
CID 135511851
3-Aminothieno[2,3-b]quinoxaline-2-carboxamide
CID 15828723
17-Thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 135417215
17-Thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 147492909
3-Aminothieno[3,2-b]quinoxaline-2-carboxamide;17-thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 157502732
3-Aminothieno[3,2-b]quinoxaline-2-carbohydrazide
CID 10106611
N-acetyl-N-(13-methyl-15-oxo-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-14-yl)acetamide
CID 10248383
N-[2-(formamidocarbamoyl)thieno[3,2-b]quinoxalin-3-yl]formamide
CID 10380971
14-Phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
CID 15319417
13-Hydrazinyl-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 15319418
13-(3,5-Dimethylpyrazol-1-yl)-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 15319421

Frequently Asked Questions

What is the IUPAC name of 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione?
The IUPAC name of 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione (CID 15319438) is 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione?
The canonical SMILES for 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione is O=C1NNC(=O)C1Sc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione?
The InChIKey is WVLJQYFIBKSSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N6O3S2/c28-17-16(18(29)26-25-17)32-21-24-13-14-19(23-12-9-5-4-8-11(12)22-14)31-15(13)20(30)27(21)10-6-2-1-3-7-10/h1-9,16H,(H,25,28)(H,26,29).
What are the key properties of 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione?
4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione has a molecular weight of 460.50 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 15319438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).