9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C18H14N2O3S — CID 679753

IUPAC9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCc1nc2c(sc3nc4c(c(-c5ccco5)c32)CCCC4)c(=O)o1
InChIInChI=1S/C18H14N2O3S/c1-9-19-15-14-13(12-7-4-8-22-12)10-5-2-3-6-11(10)20-17(14)24-16(15)18(21)23-9/h4,7-8H,2-3,5-6H2,1H3
InChIKeyJZEIOESKGQEHQT-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.24
Rot. Bonds1

About 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 679753) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID679753
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCc1nc2c(sc3nc4c(c(-c5ccco5)c32)CCCC4)c(=O)o1
InChIInChI=1S/C18H14N2O3S/c1-9-19-15-14-13(12-7-4-8-22-12)10-5-2-3-6-11(10)20-17(14)24-16(15)18(21)23-9/h4,7-8H,2-3,5-6H2,1H3
InChIKeyJZEIOESKGQEHQT-UHFFFAOYSA-N
XLogP4.24
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 679753) is 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is Cc1nc2c(sc3nc4c(c(-c5ccco5)c32)CCCC4)c(=O)o1.
What is the InChIKey of 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is JZEIOESKGQEHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-9-19-15-14-13(12-7-4-8-22-12)10-5-2-3-6-11(10)20-17(14)24-16(15)18(21)23-9/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 338.39 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 679753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).