8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene

C24H28N4S — CID 123269617

IUPAC8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
SMILESCCC1c2ccccc2N2c3ncncc3N(c3cccs3)C2C(C)(CC)C1C
InChIInChI=1S/C24H28N4S/c1-5-17-16(3)24(4,6-2)23-27(21-12-9-13-29-21)20-14-25-15-26-22(20)28(23)19-11-8-7-10-18(17)19/h7-17,23H,5-6H2,1-4H3
InChIKeyHHGXUNUMZBDXLF-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.71
Rot. Bonds3

About 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene

8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene (PubChem CID 123269617) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene.

Molecular Properties

Compound Name8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
PubChem CID123269617
Molecular FormulaC24H28N4S
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
SMILESCCC1c2ccccc2N2c3ncncc3N(c3cccs3)C2C(C)(CC)C1C
InChIInChI=1S/C24H28N4S/c1-5-17-16(3)24(4,6-2)23-27(21-12-9-13-29-21)20-14-25-15-26-22(20)28(23)19-11-8-7-10-18(17)19/h7-17,23H,5-6H2,1-4H3
InChIKeyHHGXUNUMZBDXLF-UHFFFAOYSA-N
XLogP6.71
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene with MolForge

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Related Compounds

2,5-diethyl-19-thiophen-2-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene
CID 123739838
8,9,10,10,12-pentamethyl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
CID 146532702
8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
CID 123592363
8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 126760152
15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene
CID 123754705
2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene
CID 134316781
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CID 138752470
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
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5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
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5-ethenyl-6-methyl-7-pyridin-3-yl-6,6a-dihydro-5H-purino[7,8-a]quinoline
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CID 170140774

Frequently Asked Questions

What is the IUPAC name of 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene?
The IUPAC name of 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene (CID 123269617) is 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene.
What is the SMILES notation for 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene?
The canonical SMILES for 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene is CCC1c2ccccc2N2c3ncncc3N(c3cccs3)C2C(C)(CC)C1C.
What is the InChIKey of 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene?
The InChIKey is HHGXUNUMZBDXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S/c1-5-17-16(3)24(4,6-2)23-27(21-12-9-13-29-21)20-14-25-15-26-22(20)28(23)19-11-8-7-10-18(17)19/h7-17,23H,5-6H2,1-4H3.
What are the key properties of 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene?
8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene has a molecular weight of 404.58 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-diethyl-9,10-dimethyl-12-thiophen-2-yl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene is sourced from PubChem (CID 123269617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).