7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one

C17H16N2O2S — CID 162755377

IUPAC7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
SMILESCCc1[nH]c(=O)c2sc(-c3ccncc3)c3c2c1CCCO3
InChIInChI=1S/C17H16N2O2S/c1-2-12-11-4-3-9-21-14-13(11)16(17(20)19-12)22-15(14)10-5-7-18-8-6-10/h5-8H,2-4,9H2,1H3,(H,19,20)
InChIKeyNDJFKAMBJNPRNN-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.54
Rot. Bonds2

About 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one

7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one (PubChem CID 162755377) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one.

Molecular Properties

Compound Name7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
PubChem CID162755377
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
SMILESCCc1[nH]c(=O)c2sc(-c3ccncc3)c3c2c1CCCO3
InChIInChI=1S/C17H16N2O2S/c1-2-12-11-4-3-9-21-14-13(11)16(17(20)19-12)22-15(14)10-5-7-18-8-6-10/h5-8H,2-4,9H2,1H3,(H,19,20)
InChIKeyNDJFKAMBJNPRNN-UHFFFAOYSA-N
XLogP3.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The IUPAC name of 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one (CID 162755377) is 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one.
What is the SMILES notation for 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The canonical SMILES for 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one is CCc1[nH]c(=O)c2sc(-c3ccncc3)c3c2c1CCCO3.
What is the InChIKey of 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
The InChIKey is NDJFKAMBJNPRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-12-11-4-3-9-21-14-13(11)16(17(20)19-12)22-15(14)10-5-7-18-8-6-10/h5-8H,2-4,9H2,1H3,(H,19,20).
What are the key properties of 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one?
7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one has a molecular weight of 312.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one is sourced from PubChem (CID 162755377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).