methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate

C20H24N4O3S2 — CID 23766345

IUPACmethyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2n(C3CCCCC3)c3c(=O)c4c(sc3n12)CCCC4
InChIInChI=1S/C20H24N4O3S2/c1-27-15(25)11-28-20-22-21-19-23(12-7-3-2-4-8-12)16-17(26)13-9-5-6-10-14(13)29-18(16)24(19)20/h12H,2-11H2,1H3
InChIKeyGZURGOTUIPALEK-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.75
Rot. Bonds4

About methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate

methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate (PubChem CID 23766345) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate
PubChem CID23766345
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Namemethyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2n(C3CCCCC3)c3c(=O)c4c(sc3n12)CCCC4
InChIInChI=1S/C20H24N4O3S2/c1-27-15(25)11-28-20-22-21-19-23(12-7-3-2-4-8-12)16-17(26)13-9-5-6-10-14(13)29-18(16)24(19)20/h12H,2-11H2,1H3
InChIKeyGZURGOTUIPALEK-UHFFFAOYSA-N
XLogP3.75
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(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-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate (CID 23766345) is methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate is COC(=O)CSc1nnc2n(C3CCCCC3)c3c(=O)c4c(sc3n12)CCCC4.
What is the InChIKey of methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate?
The InChIKey is GZURGOTUIPALEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-27-15(25)11-28-20-22-21-19-23(12-7-3-2-4-8-12)16-17(26)13-9-5-6-10-14(13)29-18(16)24(19)20/h12H,2-11H2,1H3.
What are the key properties of methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate?
methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate has a molecular weight of 432.57 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(16-cyclohexyl-2-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),12,14-tetraen-12-yl)sulfanyl]acetate is sourced from PubChem (CID 23766345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).