15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

C27H20ClN5S — CID 2385593

IUPAC15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
SMILESClc1ccccc1-c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)c2ccccc2n1
InChIInChI=1S/C27H20ClN5S/c28-20-11-6-4-9-17(20)22-14-19(16-8-5-7-12-21(16)30-22)25-31-26-24-18-10-2-1-3-13-23(18)34-27(24)29-15-33(26)32-25/h4-9,11-12,14-15H,1-3,10,13H2
InChIKeyJGZCWEALPIIWAC-UHFFFAOYSA-N
MW482.01 g/mol
LogP7.14
Rot. Bonds2

About 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene (PubChem CID 2385593) has the molecular formula C27H20ClN5S and a molecular weight of 482.01 g/mol. Its IUPAC name is 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene.

Molecular Properties

Compound Name15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
PubChem CID2385593
Molecular FormulaC27H20ClN5S
Molecular Weight482.01 g/mol
Exact Mass481.11
IUPAC Name15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
SMILESClc1ccccc1-c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)c2ccccc2n1
InChIInChI=1S/C27H20ClN5S/c28-20-11-6-4-9-17(20)22-14-19(16-8-5-7-12-21(16)30-22)25-31-26-24-18-10-2-1-3-13-23(18)34-27(24)29-15-33(26)32-25/h4-9,11-12,14-15H,1-3,10,13H2
InChIKeyJGZCWEALPIIWAC-UHFFFAOYSA-N
XLogP7.14
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene with MolForge

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Related Compounds

4-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one
CID 4909025
4-(2-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4897322
4-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4774035
4-(furan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 773036
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4903274
15-[(2,6-dimethylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 3721134
15-[(4-chlorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 2900113
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine
CID 19787179
4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4864800
4-[(3,4-dichlorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4773523
2-(10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-4-yl)acetonitrile
CID 10538938

Frequently Asked Questions

What is the IUPAC name of 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The IUPAC name of 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene (CID 2385593) is 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene.
What is the SMILES notation for 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The canonical SMILES for 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene is Clc1ccccc1-c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)c2ccccc2n1.
What is the InChIKey of 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The InChIKey is JGZCWEALPIIWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5S/c28-20-11-6-4-9-17(20)22-14-19(16-8-5-7-12-21(16)30-22)25-31-26-24-18-10-2-1-3-13-23(18)34-27(24)29-15-33(26)32-25/h4-9,11-12,14-15H,1-3,10,13H2.
What are the key properties of 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene has a molecular weight of 482.01 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene is sourced from PubChem (CID 2385593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).