6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one

C18H13NO2S — CID 171349013

IUPAC6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one
SMILESO=c1oc(-c2cccs2)c2c3c1c1ccccc1n3CCC2
InChIInChI=1S/C18H13NO2S/c20-18-15-11-5-1-2-7-13(11)19-9-3-6-12(16(15)19)17(21-18)14-8-4-10-22-14/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyHJCOWNDDWNYMBU-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.42
Rot. Bonds1

About 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one

6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one (PubChem CID 171349013) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one.

Molecular Properties

Compound Name6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one
PubChem CID171349013
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one
SMILESO=c1oc(-c2cccs2)c2c3c1c1ccccc1n3CCC2
InChIInChI=1S/C18H13NO2S/c20-18-15-11-5-1-2-7-13(11)19-9-3-6-12(16(15)19)17(21-18)14-8-4-10-22-14/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyHJCOWNDDWNYMBU-UHFFFAOYSA-N
XLogP4.42
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one?
The IUPAC name of 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one (CID 171349013) is 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one.
What is the SMILES notation for 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one?
The canonical SMILES for 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one is O=c1oc(-c2cccs2)c2c3c1c1ccccc1n3CCC2.
What is the InChIKey of 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one?
The InChIKey is HJCOWNDDWNYMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S/c20-18-15-11-5-1-2-7-13(11)19-9-3-6-12(16(15)19)17(21-18)14-8-4-10-22-14/h1-2,4-5,7-8,10H,3,6,9H2.
What are the key properties of 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one?
6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one has a molecular weight of 307.37 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-2-yl-7-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one is sourced from PubChem (CID 171349013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).