8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

C20H16N4O2S — CID 1190244

IUPAC8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1sc2nc3c4ccccc4c(NCc4ccco4)nn3c(=O)c2c1C
InChIInChI=1S/C20H16N4O2S/c1-11-12(2)27-19-16(11)20(25)24-18(22-19)15-8-4-3-7-14(15)17(23-24)21-10-13-6-5-9-26-13/h3-9H,10H2,1-2H3,(H,21,23)
InChIKeyZVKQQLQTBIEXSC-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.28
Rot. Bonds3

About 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (PubChem CID 1190244) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.

Molecular Properties

Compound Name8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
PubChem CID1190244
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1sc2nc3c4ccccc4c(NCc4ccco4)nn3c(=O)c2c1C
InChIInChI=1S/C20H16N4O2S/c1-11-12(2)27-19-16(11)20(25)24-18(22-19)15-8-4-3-7-14(15)17(23-24)21-10-13-6-5-9-26-13/h3-9H,10H2,1-2H3,(H,21,23)
InChIKeyZVKQQLQTBIEXSC-UHFFFAOYSA-N
XLogP4.28
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The IUPAC name of 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (CID 1190244) is 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.
What is the SMILES notation for 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The canonical SMILES for 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is Cc1sc2nc3c4ccccc4c(NCc4ccco4)nn3c(=O)c2c1C.
What is the InChIKey of 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The InChIKey is ZVKQQLQTBIEXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-11-12(2)27-19-16(11)20(25)24-18(22-19)15-8-4-3-7-14(15)17(23-24)21-10-13-6-5-9-26-13/h3-9H,10H2,1-2H3,(H,21,23).
What are the key properties of 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one has a molecular weight of 376.44 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylmethylamino)-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is sourced from PubChem (CID 1190244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).