tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride

C89H114Cl4N11O20PS5 — CID 160881438

About tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride

tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride (PubChem CID 160881438) has the molecular formula C89H114Cl4N11O20PS5 and a molecular weight of 1991.07 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride
• PubChem CID: 160881438
• Molecular Formula: C89H114Cl4N11O20PS5
• Molecular Weight: 1991.07 g/mol
• Exact Mass: 1987.53
• IUPAC Name: tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride
• SMILES: C.CC(C)(C)OC(=O)NC1CCC(O)CC1.CCOC(=O)CC1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)C[C@@H]1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)C[C@@H]1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)C[C@@H]1CCc2sc3ncnc(OC4CCC(CC(=O)OC(C)(C)C)CC4)c3c21.CCOC(=O)C[C@H]1CCc2sc3nc[nH]c(=O)c3c21.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C25H34N2O5S.C13H13ClN2O2S.3C13H14N2O3S.C11H21NO3.CH4.Cl3OP/c1-5-30-19(28)13-16-8-11-18-21(16)22-23(26-14-27-24(22)33-18)31-17-9-6-15(7-10-17)12-20(29)32-25(2,3)4;1-2-18-9(17)5-7-3-4-8-10(7)11-12(14)15-6-16-13(11)19-8;3*1-2-18-9(16)5-7-3-4-8-10(7)11-12(17)14-6-15-13(11)19-8;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;;1-5(2,3)4/h14-17H,5-13H2,1-4H3;6-7H,2-5H2,1H3;3*6-7H,2-5H2,1H3,(H,14,15,17);8-9,13H,4-7H2,1-3H3,(H,12,14);1H4;/t15?,16-,17?;3*7-;;;;/m0010..../s1
• InChIKey: SNBSZCSLBWRHOV-KOBZLWFFSA-N
• XLogP: 19.84
• TPSA: 431.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1991.07
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride?

The IUPAC name of tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride (CID 160881438) is tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride.

What is the SMILES notation for tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride?

The canonical SMILES for tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride is C.CC(C)(C)OC(=O)NC1CCC(O)CC1.CCOC(=O)CC1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)C[C@@H]1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)C[C@@H]1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)C[C@@H]1CCc2sc3ncnc(OC4CCC(CC(=O)OC(C)(C)C)CC4)c3c21.CCOC(=O)C[C@H]1CCc2sc3nc[nH]c(=O)c3c21.O=P(Cl)(Cl)Cl.

What is the InChIKey of tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride?

The InChIKey is SNBSZCSLBWRHOV-KOBZLWFFSA-N. The full InChI is InChI=1S/C25H34N2O5S.C13H13ClN2O2S.3C13H14N2O3S.C11H21NO3.CH4.Cl3OP/c1-5-30-19(28)13-16-8-11-18-21(16)22-23(26-14-27-24(22)33-18)31-17-9-6-15(7-10-17)12-20(29)32-25(2,3)4;1-2-18-9(17)5-7-3-4-8-10(7)11-12(14)15-6-16-13(11)19-8;3*1-2-18-9(16)5-7-3-4-8-10(7)11-12(17)14-6-15-13(11)19-8;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;;1-5(2,3)4/h14-17H,5-13H2,1-4H3;6-7H,2-5H2,1H3;3*6-7H,2-5H2,1H3,(H,14,15,17);8-9,13H,4-7H2,1-3H3,(H,12,14);1H4;/t15?,16-,17?;3*7-;;;;/m0010..../s1.

What are the key properties of tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride?

tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride has a molecular weight of 1991.07 g/mol, XLogP of 19.84, 20 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[(3S)-3-(2-ethoxy-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]acetate;tert-butyl N-(4-hydroxycyclohexyl)carbamate;ethyl 2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetate;ethyl 2-[(3S)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-[(3R)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl]acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;methane;phosphoryl trichloride is sourced from PubChem (CID 160881438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).