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-phenoxyphenyl)sulfanylethanone

C32H26ClN5O2S2 — CID 14987060

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-phenoxyphenyl)sulfanylethanone
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)CSc1ccc(Oc2ccccc2)cc1)C3
InChIInChI=1S/C32H26ClN5O2S2/c1-20-35-36-28-17-34-31(24-9-5-6-10-26(24)33)30-25-15-16-37(18-27(25)42-32(30)38(20)28)29(39)19-41-23-13-11-22(12-14-23)40-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3
InChIKeyLALYMLOHEODFGW-UHFFFAOYSA-N
MW612.18 g/mol
LogP7.11
Rot. Bonds6

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-phenoxyphenyl)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-phenoxyphenyl)sulfanylethanone (PubChem CID 14987060) has the molecular formula C32H26ClN5O2S2 and a molecular weight of 612.18 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-phenoxyphenyl)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-phenoxyphenyl)sulfanylethanone
PubChem CID14987060
Molecular FormulaC32H26ClN5O2S2
Molecular Weight612.18 g/mol
Exact Mass611.12
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-phenoxyphenyl)sulfanylethanone
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)CSc1ccc(Oc2ccccc2)cc1)C3
InChIInChI=1S/C32H26ClN5O2S2/c1-20-35-36-28-17-34-31(24-9-5-6-10-26(24)33)30-25-15-16-37(18-27(25)42-32(30)38(20)28)29(39)19-41-23-13-11-22(12-14-23)40-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3
InChIKeyLALYMLOHEODFGW-UHFFFAOYSA-N
XLogP7.11
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.18
LogP ≤ 57.11
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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)sulfanylethanone (CID 14987060) 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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)sulfanylethanone is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)CSc1ccc(Oc2ccccc2)cc1)C3.
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-phenoxyphenyl)sulfanylethanone?
The InChIKey is LALYMLOHEODFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN5O2S2/c1-20-35-36-28-17-34-31(24-9-5-6-10-26(24)33)30-25-15-16-37(18-27(25)42-32(30)38(20)28)29(39)19-41-23-13-11-22(12-14-23)40-21-7-3-2-4-8-21/h2-14H,15-19H2,1H3.
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-phenoxyphenyl)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-phenoxyphenyl)sulfanylethanone has a molecular weight of 612.18 g/mol, XLogP of 7.11, 6 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-phenoxyphenyl)sulfanylethanone is sourced from PubChem (CID 14987060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).