methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate

C22H22N4O4S2 — CID 658947

IUPACmethyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4
InChIInChI=1S/C22H22N4O4S2/c1-29-14-10-8-13(9-11-14)25-19(28)18-15-6-4-3-5-7-16(15)32-20(18)26-21(25)23-24-22(26)31-12-17(27)30-2/h8-11H,3-7,12H2,1-2H3
InChIKeyWAGKDZAKZRWBPJ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.64
Rot. Bonds5

About methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate

methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate (PubChem CID 658947) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate
PubChem CID658947
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Namemethyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4
InChIInChI=1S/C22H22N4O4S2/c1-29-14-10-8-13(9-11-14)25-19(28)18-15-6-4-3-5-7-16(15)32-20(18)26-21(25)23-24-22(26)31-12-17(27)30-2/h8-11H,3-7,12H2,1-2H3
InChIKeyWAGKDZAKZRWBPJ-UHFFFAOYSA-N
XLogP3.64
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate (CID 658947) is methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate is COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4.
What is the InChIKey of methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate?
The InChIKey is WAGKDZAKZRWBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-29-14-10-8-13(9-11-14)25-19(28)18-15-6-4-3-5-7-16(15)32-20(18)26-21(25)23-24-22(26)31-12-17(27)30-2/h8-11H,3-7,12H2,1-2H3.
What are the key properties of methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate?
methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate has a molecular weight of 470.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[16-(4-methoxyphenyl)-17-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),12,14-tetraen-12-yl]sulfanyl]acetate is sourced from PubChem (CID 658947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).