ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate

C23H22ClN5O4S2 — CID 3813008

IUPACethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CN(C)CC4)C(C)=O
InChIInChI=1S/C23H22ClN5O4S2/c1-4-33-21(32)18(12(2)30)35-23-26-25-22-28(14-7-5-13(24)6-8-14)19(31)17-15-9-10-27(3)11-16(15)34-20(17)29(22)23/h5-8,18H,4,9-11H2,1-3H3
InChIKeyQGBYSOAQRBQEPJ-UHFFFAOYSA-N
MW532.05 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate

ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate (PubChem CID 3813008) has the molecular formula C23H22ClN5O4S2 and a molecular weight of 532.05 g/mol. Its IUPAC name is ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate
PubChem CID3813008
Molecular FormulaC23H22ClN5O4S2
Molecular Weight532.05 g/mol
Exact Mass531.08
IUPAC Nameethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CN(C)CC4)C(C)=O
InChIInChI=1S/C23H22ClN5O4S2/c1-4-33-21(32)18(12(2)30)35-23-26-25-22-28(14-7-5-13(24)6-8-14)19(31)17-15-9-10-27(3)11-16(15)34-20(17)29(22)23/h5-8,18H,4,9-11H2,1-3H3
InChIKeyQGBYSOAQRBQEPJ-UHFFFAOYSA-N
XLogP3.35
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.05
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate (CID 3813008) is ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)C(Sc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CN(C)CC4)C(C)=O.
What is the InChIKey of ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is QGBYSOAQRBQEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S2/c1-4-33-21(32)18(12(2)30)35-23-26-25-22-28(14-7-5-13(24)6-8-14)19(31)17-15-9-10-27(3)11-16(15)34-20(17)29(22)23/h5-8,18H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate?
ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 532.05 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 3813008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).