9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

C19H15ClN4S2 — CID 7312375

IUPAC9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCSc1nnnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3
InChIInChI=1S/C19H15ClN4S2/c1-25-19-17-16(22-24-23-19)15-14(10-6-8-11(20)9-7-10)12-4-2-3-5-13(12)21-18(15)26-17/h6-9H,2-5H2,1H3
InChIKeyKADUOCVINVFHMP-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.56
Rot. Bonds2

About 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (PubChem CID 7312375) has the molecular formula C19H15ClN4S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.

Molecular Properties

Compound Name9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
PubChem CID7312375
Molecular FormulaC19H15ClN4S2
Molecular Weight398.94 g/mol
Exact Mass398.04
IUPAC Name9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCSc1nnnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3
InChIInChI=1S/C19H15ClN4S2/c1-25-19-17-16(22-24-23-19)15-14(10-6-8-11(20)9-7-10)12-4-2-3-5-13(12)21-18(15)26-17/h6-9H,2-5H2,1H3
InChIKeyKADUOCVINVFHMP-UHFFFAOYSA-N
XLogP5.56
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The IUPAC name of 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (CID 7312375) is 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.
What is the SMILES notation for 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The canonical SMILES for 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is CSc1nnnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3.
What is the InChIKey of 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The InChIKey is KADUOCVINVFHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4S2/c1-25-19-17-16(22-24-23-19)15-14(10-6-8-11(20)9-7-10)12-4-2-3-5-13(12)21-18(15)26-17/h6-9H,2-5H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene has a molecular weight of 398.94 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-15-methylsulfanyl-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is sourced from PubChem (CID 7312375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).