9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene

C20H15NOS — CID 144833330

IUPAC9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene
SMILESC=CC1=C2C(=C)Sc3cccc4c3C2c2c(cccc2N1C)O4
InChIInChI=1S/C20H15NOS/c1-4-12-17-11(2)23-16-10-6-9-15-19(16)20(17)18-13(21(12)3)7-5-8-14(18)22-15/h4-10,20H,1-2H2,3H3
InChIKeyVZKVJIRDASDSEA-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.43
Rot. Bonds1

About 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene

9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene (PubChem CID 144833330) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene.

Molecular Properties

Compound Name9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene
PubChem CID144833330
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene
SMILESC=CC1=C2C(=C)Sc3cccc4c3C2c2c(cccc2N1C)O4
InChIInChI=1S/C20H15NOS/c1-4-12-17-11(2)23-16-10-6-9-15-19(16)20(17)18-13(21(12)3)7-5-8-14(18)22-15/h4-10,20H,1-2H2,3H3
InChIKeyVZKVJIRDASDSEA-UHFFFAOYSA-N
XLogP5.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene?
The IUPAC name of 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene (CID 144833330) is 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene.
What is the SMILES notation for 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene?
The canonical SMILES for 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene is C=CC1=C2C(=C)Sc3cccc4c3C2c2c(cccc2N1C)O4.
What is the InChIKey of 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene?
The InChIKey is VZKVJIRDASDSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS/c1-4-12-17-11(2)23-16-10-6-9-15-19(16)20(17)18-13(21(12)3)7-5-8-14(18)22-15/h4-10,20H,1-2H2,3H3.
What are the key properties of 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene?
9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene has a molecular weight of 317.41 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethenyl-10-methyl-7-methylidene-19-oxa-6-thia-10-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene is sourced from PubChem (CID 144833330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).