13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one

C20H20ClN3OS — CID 155534957

IUPAC13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
SMILESCCN(CC)CCn1c2ccc(Cl)cc2c2sc3ncccc3c(=O)c21
InChIInChI=1S/C20H20ClN3OS/c1-3-23(4-2)10-11-24-16-8-7-13(21)12-15(16)19-17(24)18(25)14-6-5-9-22-20(14)26-19/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyAQIFQWXYPUGNNI-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.76
Rot. Bonds5

About 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one

13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one (PubChem CID 155534957) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one.

Molecular Properties

Compound Name13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
PubChem CID155534957
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
SMILESCCN(CC)CCn1c2ccc(Cl)cc2c2sc3ncccc3c(=O)c21
InChIInChI=1S/C20H20ClN3OS/c1-3-23(4-2)10-11-24-16-8-7-13(21)12-15(16)19-17(24)18(25)14-6-5-9-22-20(14)26-19/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyAQIFQWXYPUGNNI-UHFFFAOYSA-N
XLogP4.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one?
The IUPAC name of 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one (CID 155534957) is 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one.
What is the SMILES notation for 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one?
The canonical SMILES for 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one is CCN(CC)CCn1c2ccc(Cl)cc2c2sc3ncccc3c(=O)c21.
What is the InChIKey of 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one?
The InChIKey is AQIFQWXYPUGNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-3-23(4-2)10-11-24-16-8-7-13(21)12-15(16)19-17(24)18(25)14-6-5-9-22-20(14)26-19/h5-9,12H,3-4,10-11H2,1-2H3.
What are the key properties of 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one?
13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one has a molecular weight of 385.92 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-17-[2-(diethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one is sourced from PubChem (CID 155534957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).