14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

C17H18N6S2 — CID 135906663

IUPAC14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESc1ccc2c(c1)Nc1c(cnn3c(SCCN4CCCC4)nnc13)S2
InChIInChI=1S/C17H18N6S2/c1-2-6-13-12(5-1)19-15-14(25-13)11-18-23-16(15)20-21-17(23)24-10-9-22-7-3-4-8-22/h1-2,5-6,11,19H,3-4,7-10H2
InChIKeyTVUMEGXZIKOKQL-UHFFFAOYSA-N
MW370.51 g/mol
LogP3.52
Rot. Bonds4

About 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (PubChem CID 135906663) has the molecular formula C17H18N6S2 and a molecular weight of 370.51 g/mol. Its IUPAC name is 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.

Molecular Properties

Compound Name14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
PubChem CID135906663
Molecular FormulaC17H18N6S2
Molecular Weight370.51 g/mol
Exact Mass370.10
IUPAC Name14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESc1ccc2c(c1)Nc1c(cnn3c(SCCN4CCCC4)nnc13)S2
InChIInChI=1S/C17H18N6S2/c1-2-6-13-12(5-1)19-15-14(25-13)11-18-23-16(15)20-21-17(23)24-10-9-22-7-3-4-8-22/h1-2,5-6,11,19H,3-4,7-10H2
InChIKeyTVUMEGXZIKOKQL-UHFFFAOYSA-N
XLogP3.52
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The IUPAC name of 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (CID 135906663) is 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.
What is the SMILES notation for 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The canonical SMILES for 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is c1ccc2c(c1)Nc1c(cnn3c(SCCN4CCCC4)nnc13)S2.
What is the InChIKey of 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The InChIKey is TVUMEGXZIKOKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S2/c1-2-6-13-12(5-1)19-15-14(25-13)11-18-23-16(15)20-21-17(23)24-10-9-22-7-3-4-8-22/h1-2,5-6,11,19H,3-4,7-10H2.
What are the key properties of 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene has a molecular weight of 370.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-pyrrolidin-1-ylethylsulfanyl)-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is sourced from PubChem (CID 135906663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).