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-(4-methoxyphenyl)sulfanylethanone

C27H24ClN5O2S2 — CID 14987041

IUPAC1-[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-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)cc1
InChIInChI=1S/C27H24ClN5O2S2/c1-16-30-31-23-13-29-26(19-5-3-4-6-21(19)28)25-20-11-12-32(14-22(20)37-27(25)33(16)23)24(34)15-36-18-9-7-17(35-2)8-10-18/h3-10H,11-15H2,1-2H3
InChIKeyALGDEUXZKVTQGR-UHFFFAOYSA-N
MW550.11 g/mol
LogP5.33
Rot. Bonds5

About 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-(4-methoxyphenyl)sulfanylethanone

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-(4-methoxyphenyl)sulfanylethanone (PubChem CID 14987041) has the molecular formula C27H24ClN5O2S2 and a molecular weight of 550.11 g/mol. Its IUPAC name is 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-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[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-(4-methoxyphenyl)sulfanylethanone
PubChem CID14987041
Molecular FormulaC27H24ClN5O2S2
Molecular Weight550.11 g/mol
Exact Mass549.11
IUPAC Name1-[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-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)cc1
InChIInChI=1S/C27H24ClN5O2S2/c1-16-30-31-23-13-29-26(19-5-3-4-6-21(19)28)25-20-11-12-32(14-22(20)37-27(25)33(16)23)24(34)15-36-18-9-7-17(35-2)8-10-18/h3-10H,11-15H2,1-2H3
InChIKeyALGDEUXZKVTQGR-UHFFFAOYSA-N
XLogP5.33
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.11
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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-(4-methoxyphenyl)sulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 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-(4-methoxyphenyl)sulfanylethanone (CID 14987041) is 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-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 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-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 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-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)cc1.
What is the InChIKey of 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-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is ALGDEUXZKVTQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2S2/c1-16-30-31-23-13-29-26(19-5-3-4-6-21(19)28)25-20-11-12-32(14-22(20)37-27(25)33(16)23)24(34)15-36-18-9-7-17(35-2)8-10-18/h3-10H,11-15H2,1-2H3.
What are the key properties of 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-(4-methoxyphenyl)sulfanylethanone?
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-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 550.11 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 14987041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).