2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine

C22H21ClN4S — CID 46884407

IUPAC2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine
SMILESNc1ncnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCCCCC3
InChIInChI=1S/C22H21ClN4S/c23-14-10-8-13(9-11-14)17-15-6-4-2-1-3-5-7-16(15)27-22-18(17)19-20(28-22)21(24)26-12-25-19/h8-12H,1-7H2,(H2,24,25,26)
InChIKeyJGWFGPLJAWDQNW-UHFFFAOYSA-N
MW408.96 g/mol
LogP6.19
Rot. Bonds1

About 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine

2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine (PubChem CID 46884407) has the molecular formula C22H21ClN4S and a molecular weight of 408.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine
PubChem CID46884407
Molecular FormulaC22H21ClN4S
Molecular Weight408.96 g/mol
Exact Mass408.12
IUPAC Name2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine
SMILESNc1ncnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCCCCC3
InChIInChI=1S/C22H21ClN4S/c23-14-10-8-13(9-11-14)17-15-6-4-2-1-3-5-7-16(15)27-22-18(17)19-20(28-22)21(24)26-12-25-19/h8-12H,1-7H2,(H2,24,25,26)
InChIKeyJGWFGPLJAWDQNW-UHFFFAOYSA-N
XLogP6.19
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.96
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine?
The IUPAC name of 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine (CID 46884407) is 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine?
The canonical SMILES for 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine is Nc1ncnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCCCCC3.
What is the InChIKey of 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine?
The InChIKey is JGWFGPLJAWDQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4S/c23-14-10-8-13(9-11-14)17-15-6-4-2-1-3-5-7-16(15)27-22-18(17)19-20(28-22)21(24)26-12-25-19/h8-12H,1-7H2,(H2,24,25,26).
What are the key properties of 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine?
2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine has a molecular weight of 408.96 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-10-thia-5,7,12-triazatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4(9),5,7,11-hexaen-8-amine is sourced from PubChem (CID 46884407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).