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

C23H16N6OS — CID 15319421

IUPAC13-(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
SMILESCc1cc(C)n(-c2nc3c(sc4nc5ccccc5nc43)c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C23H16N6OS/c1-13-12-14(2)29(27-13)23-26-18-19-21(25-17-11-7-6-10-16(17)24-19)31-20(18)22(30)28(23)15-8-4-3-5-9-15/h3-12H,1-2H3
InChIKeyBRVCUDKKDBDPPS-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.35
Rot. Bonds2

About 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

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 (PubChem CID 15319421) has the molecular formula C23H16N6OS and a molecular weight of 424.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID15319421
Molecular FormulaC23H16N6OS
Molecular Weight424.49 g/mol
Exact Mass424.11
IUPAC Name13-(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
SMILESCc1cc(C)n(-c2nc3c(sc4nc5ccccc5nc43)c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C23H16N6OS/c1-13-12-14(2)29(27-13)23-26-18-19-21(25-17-11-7-6-10-16(17)24-19)31-20(18)22(30)28(23)15-8-4-3-5-9-15/h3-12H,1-2H3
InChIKeyBRVCUDKKDBDPPS-UHFFFAOYSA-N
XLogP4.35
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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CID 1229569
2-methylpyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-4(3H)-one
CID 135511851
14-[(E)-benzylideneamino]-13-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 10048497
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
12-Acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one
CID 11627993
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
2-[(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]acetamide
CID 15319425
13-[2-(3,5-Dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-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 15319427
14-Phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaene-13,15-dione
CID 15319429
13-Ethylsulfanyl-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 15319434
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n(-c2nc3c(sc4nc5ccccc5nc43)c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is BRVCUDKKDBDPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6OS/c1-13-12-14(2)29(27-13)23-26-18-19-21(25-17-11-7-6-10-16(17)24-19)31-20(18)22(30)28(23)15-8-4-3-5-9-15/h3-12H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 424.49 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15319421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).