12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

C16H16ClN3S — CID 929851

IUPAC12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
SMILESCC(C)Cc1nc2sc3c(Cl)ncnc3c2c2c1CCC2
InChIInChI=1S/C16H16ClN3S/c1-8(2)6-11-9-4-3-5-10(9)12-13-14(21-16(12)20-11)15(17)19-7-18-13/h7-8H,3-6H2,1-2H3
InChIKeyVOPHUPAIWZUYJE-UHFFFAOYSA-N
MW317.85 g/mol
LogP4.58
Rot. Bonds2

About 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene (PubChem CID 929851) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene.

Molecular Properties

Compound Name12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
PubChem CID929851
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
SMILESCC(C)Cc1nc2sc3c(Cl)ncnc3c2c2c1CCC2
InChIInChI=1S/C16H16ClN3S/c1-8(2)6-11-9-4-3-5-10(9)12-13-14(21-16(12)20-11)15(17)19-7-18-13/h7-8H,3-6H2,1-2H3
InChIKeyVOPHUPAIWZUYJE-UHFFFAOYSA-N
XLogP4.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The IUPAC name of 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene (CID 929851) is 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene.
What is the SMILES notation for 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The canonical SMILES for 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene is CC(C)Cc1nc2sc3c(Cl)ncnc3c2c2c1CCC2.
What is the InChIKey of 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
The InChIKey is VOPHUPAIWZUYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-8(2)6-11-9-4-3-5-10(9)12-13-14(21-16(12)20-11)15(17)19-7-18-13/h7-8H,3-6H2,1-2H3.
What are the key properties of 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?
12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene has a molecular weight of 317.85 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene is sourced from PubChem (CID 929851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).