4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene

C20H25NO2S — CID 123438012

IUPAC4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene
SMILESCCCc1cc2c(s1)CCN1Cc3c(ccc(OC)c3OC)CC21
InChIInChI=1S/C20H25NO2S/c1-4-5-14-11-15-17-10-13-6-7-18(22-2)20(23-3)16(13)12-21(17)9-8-19(15)24-14/h6-7,11,17H,4-5,8-10,12H2,1-3H3
InChIKeyZWRNQMVHMUVQLZ-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.37
Rot. Bonds4

About 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene

4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene (PubChem CID 123438012) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene.

Molecular Properties

Compound Name4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene
PubChem CID123438012
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene
SMILESCCCc1cc2c(s1)CCN1Cc3c(ccc(OC)c3OC)CC21
InChIInChI=1S/C20H25NO2S/c1-4-5-14-11-15-17-10-13-6-7-18(22-2)20(23-3)16(13)12-21(17)9-8-19(15)24-14/h6-7,11,17H,4-5,8-10,12H2,1-3H3
InChIKeyZWRNQMVHMUVQLZ-UHFFFAOYSA-N
XLogP4.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene?
The IUPAC name of 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene (CID 123438012) is 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene.
What is the SMILES notation for 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene?
The canonical SMILES for 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene is CCCc1cc2c(s1)CCN1Cc3c(ccc(OC)c3OC)CC21.
What is the InChIKey of 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene?
The InChIKey is ZWRNQMVHMUVQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-4-5-14-11-15-17-10-13-6-7-18(22-2)20(23-3)16(13)12-21(17)9-8-19(15)24-14/h6-7,11,17H,4-5,8-10,12H2,1-3H3.
What are the key properties of 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene?
4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene has a molecular weight of 343.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene is sourced from PubChem (CID 123438012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).