(8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one

C15H9NO2S — CID 44723658

IUPAC(8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one
SMILESO=c1ccn2c3c(cccc13)[S@@](=O)c1ccccc1-2
InChIInChI=1S/C15H9NO2S/c17-12-8-9-16-11-5-1-2-6-13(11)19(18)14-7-3-4-10(12)15(14)16/h1-9H/t19-/m0/s1
InChIKeyCLQFSLCPKMZWPS-IBGZPJMESA-N
MW267.31 g/mol
LogP2.47
Rot. Bonds

About (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one

(8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one (PubChem CID 44723658) has the molecular formula C15H9NO2S and a molecular weight of 267.31 g/mol. Its IUPAC name is (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one.

Molecular Properties

Compound Name(8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one
PubChem CID44723658
Molecular FormulaC15H9NO2S
Molecular Weight267.31 g/mol
Exact Mass267.04
IUPAC Name(8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one
SMILESO=c1ccn2c3c(cccc13)[S@@](=O)c1ccccc1-2
InChIInChI=1S/C15H9NO2S/c17-12-8-9-16-11-5-1-2-6-13(11)19(18)14-7-3-4-10(12)15(14)16/h1-9H/t19-/m0/s1
InChIKeyCLQFSLCPKMZWPS-IBGZPJMESA-N
XLogP2.47
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one?
The IUPAC name of (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one (CID 44723658) is (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one.
What is the SMILES notation for (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one?
The canonical SMILES for (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one is O=c1ccn2c3c(cccc13)[S@@](=O)c1ccccc1-2.
What is the InChIKey of (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one?
The InChIKey is CLQFSLCPKMZWPS-IBGZPJMESA-N. The full InChI is InChI=1S/C15H9NO2S/c17-12-8-9-16-11-5-1-2-6-13(11)19(18)14-7-3-4-10(12)15(14)16/h1-9H/t19-/m0/s1.
What are the key properties of (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one?
(8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one has a molecular weight of 267.31 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-oxo-8λ4-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-one is sourced from PubChem (CID 44723658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).