20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one

C19H16N4OS — CID 46849171

IUPAC20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one
SMILESNCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)NC(=O)CS2
InChIInChI=1S/C19H16N4OS/c20-7-5-12-16-15-11(10-3-1-2-4-13(10)22-16)6-8-21-17(15)18-19(12)25-9-14(24)23-18/h1-4,6,8,22H,5,7,9,20H2,(H,23,24)
InChIKeyLHOMOJRZMZIBEM-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.50
Rot. Bonds2

About 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one

20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one (PubChem CID 46849171) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one.

Molecular Properties

Compound Name20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one
PubChem CID46849171
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one
SMILESNCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)NC(=O)CS2
InChIInChI=1S/C19H16N4OS/c20-7-5-12-16-15-11(10-3-1-2-4-13(10)22-16)6-8-21-17(15)18-19(12)25-9-14(24)23-18/h1-4,6,8,22H,5,7,9,20H2,(H,23,24)
InChIKeyLHOMOJRZMZIBEM-UHFFFAOYSA-N
XLogP3.50
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one?
The IUPAC name of 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one (CID 46849171) is 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one.
What is the SMILES notation for 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one?
The canonical SMILES for 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one is NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)NC(=O)CS2.
What is the InChIKey of 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one?
The InChIKey is LHOMOJRZMZIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c20-7-5-12-16-15-11(10-3-1-2-4-13(10)22-16)6-8-21-17(15)18-19(12)25-9-14(24)23-18/h1-4,6,8,22H,5,7,9,20H2,(H,23,24).
What are the key properties of 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one?
20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one has a molecular weight of 348.43 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(2-aminoethyl)-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one is sourced from PubChem (CID 46849171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).