2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene

C25H31NOS — CID 155929960

IUPAC2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene
SMILESCCCc1nc2oc(CCC)c(CCC)c3cccc4sc(c1CCC)c2c43
InChIInChI=1S/C25H31NOS/c1-5-10-16-17-14-9-15-21-22(17)23-24(28-21)18(11-6-2)19(12-7-3)26-25(23)27-20(16)13-8-4/h9,14-15H,5-8,10-13H2,1-4H3
InChIKeyOZAZPCNYRIHIKA-UHFFFAOYSA-N
MW393.60 g/mol
LogP8.01
Rot. Bonds8

About 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene

2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene (PubChem CID 155929960) has the molecular formula C25H31NOS and a molecular weight of 393.60 g/mol. Its IUPAC name is 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene.

Molecular Properties

Compound Name2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene
PubChem CID155929960
Molecular FormulaC25H31NOS
Molecular Weight393.60 g/mol
Exact Mass393.21
IUPAC Name2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene
SMILESCCCc1nc2oc(CCC)c(CCC)c3cccc4sc(c1CCC)c2c43
InChIInChI=1S/C25H31NOS/c1-5-10-16-17-14-9-15-21-22(17)23-24(28-21)18(11-6-2)19(12-7-3)26-25(23)27-20(16)13-8-4/h9,14-15H,5-8,10-13H2,1-4H3
InChIKeyOZAZPCNYRIHIKA-UHFFFAOYSA-N
XLogP8.01
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene with MolForge

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Related Compounds

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3-[[3-(2-Methoxyprop-2-enyl)-4-methyl-1-benzothiophen-6-yl]oxymethyl]-2-methyl-6-(trifluoromethyl)pyridine
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6-(2-Methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine
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(2-{3-[1-(6-Methoxy-pyridin-2-yl)-vinyl]-benzo[b]thiophen-2-yl}-ethyl)-dimethyl-amine
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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene?
The IUPAC name of 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene (CID 155929960) is 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene.
What is the SMILES notation for 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene?
The canonical SMILES for 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene is CCCc1nc2oc(CCC)c(CCC)c3cccc4sc(c1CCC)c2c43.
What is the InChIKey of 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene?
The InChIKey is OZAZPCNYRIHIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NOS/c1-5-10-16-17-14-9-15-21-22(17)23-24(28-21)18(11-6-2)19(12-7-3)26-25(23)27-20(16)13-8-4/h9,14-15H,5-8,10-13H2,1-4H3.
What are the key properties of 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene?
2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene has a molecular weight of 393.60 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetrapropyl-6-oxa-16-thia-4-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,7,9(14),10,12-heptaene is sourced from PubChem (CID 155929960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).