17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one

C20H21N3OS — CID 155541079

IUPAC17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one
SMILESCCN(CC)CCn1c2ccccc2c2sc3ncccc3c(=O)c21
InChIInChI=1S/C20H21N3OS/c1-3-22(4-2)12-13-23-16-10-6-5-8-14(16)19-17(23)18(24)15-9-7-11-21-20(15)25-19/h5-11H,3-4,12-13H2,1-2H3
InChIKeyLPUZJAIQMGSHOE-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.11
Rot. Bonds5

About 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one

17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one (PubChem CID 155541079) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one.

Molecular Properties

Compound Name17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one
PubChem CID155541079
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one
SMILESCCN(CC)CCn1c2ccccc2c2sc3ncccc3c(=O)c21
InChIInChI=1S/C20H21N3OS/c1-3-22(4-2)12-13-23-16-10-6-5-8-14(16)19-17(23)18(24)15-9-7-11-21-20(15)25-19/h5-11H,3-4,12-13H2,1-2H3
InChIKeyLPUZJAIQMGSHOE-UHFFFAOYSA-N
XLogP4.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one?
The IUPAC name of 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one (CID 155541079) is 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one.
What is the SMILES notation for 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one?
The canonical SMILES for 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one is CCN(CC)CCn1c2ccccc2c2sc3ncccc3c(=O)c21.
What is the InChIKey of 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one?
The InChIKey is LPUZJAIQMGSHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-3-22(4-2)12-13-23-16-10-6-5-8-14(16)19-17(23)18(24)15-9-7-11-21-20(15)25-19/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one?
17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one has a molecular weight of 351.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11,13,15-heptaen-2-one is sourced from PubChem (CID 155541079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).