4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol

C24H20ClN5OS — CID 15432910

IUPAC4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3n2-c2sc4c(c2C(c2ccccc2Cl)=NC3)CCNC4)cc1
InChIInChI=1S/C24H20ClN5OS/c25-18-4-2-1-3-16(18)23-22-17-9-10-26-12-19(17)32-24(22)30-20(28-29-21(30)13-27-23)11-14-5-7-15(31)8-6-14/h1-8,26,31H,9-13H2
InChIKeyXXNPQKZMZAJBCE-UHFFFAOYSA-N
MW461.98 g/mol
LogP4.28
Rot. Bonds3

About 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol

4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol (PubChem CID 15432910) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol
PubChem CID15432910
Molecular FormulaC24H20ClN5OS
Molecular Weight461.98 g/mol
Exact Mass461.11
IUPAC Name4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3n2-c2sc4c(c2C(c2ccccc2Cl)=NC3)CCNC4)cc1
InChIInChI=1S/C24H20ClN5OS/c25-18-4-2-1-3-16(18)23-22-17-9-10-26-12-19(17)32-24(22)30-20(28-29-21(30)13-27-23)11-14-5-7-15(31)8-6-14/h1-8,26,31H,9-13H2
InChIKeyXXNPQKZMZAJBCE-UHFFFAOYSA-N
XLogP4.28
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol with MolForge

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Related Compounds

3-benzyl-9-(3-chlorophenyl)-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 15432922
[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
CID 21317687
9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
CID 3076794
9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide
CID 3076791
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424037
1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone
CID 14987064
9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
CID 3076800
pent-3-ynyl 9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxylate
CID 14994915
7-(2-chlorophenyl)-13-ethyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424045
2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione
CID 67727950
4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 1049149
7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 67727830

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol?
The IUPAC name of 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol (CID 15432910) is 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol?
The canonical SMILES for 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3n2-c2sc4c(c2C(c2ccccc2Cl)=NC3)CCNC4)cc1.
What is the InChIKey of 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol?
The InChIKey is XXNPQKZMZAJBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c25-18-4-2-1-3-16(18)23-22-17-9-10-26-12-19(17)32-24(22)30-20(28-29-21(30)13-27-23)11-14-5-7-15(31)8-6-14/h1-8,26,31H,9-13H2.
What are the key properties of 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol?
4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol has a molecular weight of 461.98 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(2-chlorophenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-3-yl]methyl]phenol is sourced from PubChem (CID 15432910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).