9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene

C19H18ClN5S — CID 14986630

IUPAC9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCNC3
InChIInChI=1S/C19H18ClN5S/c1-10-18-24-23-11(2)25(18)19-16(13-7-8-21-9-15(13)26-19)17(22-10)12-5-3-4-6-14(12)20/h3-6,10,21H,7-9H2,1-2H3
InChIKeyYZZGMPVDMKVAIZ-UHFFFAOYSA-N
MW383.91 g/mol
LogP3.85
Rot. Bonds1

About 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene

9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene (PubChem CID 14986630) has the molecular formula C19H18ClN5S and a molecular weight of 383.91 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene.

Molecular Properties

Compound Name9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene
PubChem CID14986630
Molecular FormulaC19H18ClN5S
Molecular Weight383.91 g/mol
Exact Mass383.10
IUPAC Name9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCNC3
InChIInChI=1S/C19H18ClN5S/c1-10-18-24-23-11(2)25(18)19-16(13-7-8-21-9-15(13)26-19)17(22-10)12-5-3-4-6-14(12)20/h3-6,10,21H,7-9H2,1-2H3
InChIKeyYZZGMPVDMKVAIZ-UHFFFAOYSA-N
XLogP3.85
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene?
The IUPAC name of 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene (CID 14986630) is 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene.
What is the SMILES notation for 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene?
The canonical SMILES for 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCNC3.
What is the InChIKey of 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene?
The InChIKey is YZZGMPVDMKVAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5S/c1-10-18-24-23-11(2)25(18)19-16(13-7-8-21-9-15(13)26-19)17(22-10)12-5-3-4-6-14(12)20/h3-6,10,21H,7-9H2,1-2H3.
What are the key properties of 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene?
9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene has a molecular weight of 383.91 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene is sourced from PubChem (CID 14986630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).