ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride

C56H74Cl4N7O16PS3 — CID 159884762

IUPACethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride
SMILESC.CCOC(=O)CC#N.CCOC(=O)CC1CCCC1=O.CCOC(=O)CC1CCc2sc(N)c(C(=O)OCC)c21.CCOC(=O)CC1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)CC1CCc2sc3ncnc(Cl)c3c21.NC=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H19NO4S.C13H13ClN2O2S.C13H14N2O3S.C9H14O3.C5H7NO2.CH3NO.CH4.Cl3OP/c1-3-18-10(16)7-8-5-6-9-11(8)12(13(15)20-9)14(17)19-4-2;1-2-18-9(17)5-7-3-4-8-10(7)11-12(14)15-6-16-13(11)19-8;1-2-18-9(16)5-7-3-4-8-10(7)11-12(17)14-6-15-13(11)19-8;1-2-12-9(11)6-7-4-3-5-8(7)10;1-2-8-5(7)3-4-6;2-1-3;;1-5(2,3)4/h8H,3-7,15H2,1-2H3;6-7H,2-5H2,1H3;6-7H,2-5H2,1H3,(H,14,15,17);7H,2-6H2,1H3;2-3H2,1H3;1H,(H2,2,3);1H4;
InChIKeyNTZIIIVFYOJXKH-UHFFFAOYSA-N
MW1370.23 g/mol
LogP12.11
Rot. Bonds16

About ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride

ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride (PubChem CID 159884762) has the molecular formula C56H74Cl4N7O16PS3 and a molecular weight of 1370.23 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride
PubChem CID159884762
Molecular FormulaC56H74Cl4N7O16PS3
Molecular Weight1370.23 g/mol
Exact Mass1367.28
IUPAC Nameethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride
SMILESC.CCOC(=O)CC#N.CCOC(=O)CC1CCCC1=O.CCOC(=O)CC1CCc2sc(N)c(C(=O)OCC)c21.CCOC(=O)CC1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)CC1CCc2sc3ncnc(Cl)c3c21.NC=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H19NO4S.C13H13ClN2O2S.C13H14N2O3S.C9H14O3.C5H7NO2.CH3NO.CH4.Cl3OP/c1-3-18-10(16)7-8-5-6-9-11(8)12(13(15)20-9)14(17)19-4-2;1-2-18-9(17)5-7-3-4-8-10(7)11-12(14)15-6-16-13(11)19-8;1-2-18-9(16)5-7-3-4-8-10(7)11-12(17)14-6-15-13(11)19-8;1-2-12-9(11)6-7-4-3-5-8(7)10;1-2-8-5(7)3-4-6;2-1-3;;1-5(2,3)4/h8H,3-7,15H2,1-2H3;6-7H,2-5H2,1H3;6-7H,2-5H2,1H3,(H,14,15,17);7H,2-6H2,1H3;2-3H2,1H3;1H,(H2,2,3);1H4;
InChIKeyNTZIIIVFYOJXKH-UHFFFAOYSA-N
XLogP12.11
TPSA356.37 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.23
LogP ≤ 512.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride?
The IUPAC name of ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride (CID 159884762) is ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride.
What is the SMILES notation for ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride?
The canonical SMILES for ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride is C.CCOC(=O)CC#N.CCOC(=O)CC1CCCC1=O.CCOC(=O)CC1CCc2sc(N)c(C(=O)OCC)c21.CCOC(=O)CC1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)CC1CCc2sc3ncnc(Cl)c3c21.NC=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride?
The InChIKey is NTZIIIVFYOJXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S.C13H13ClN2O2S.C13H14N2O3S.C9H14O3.C5H7NO2.CH3NO.CH4.Cl3OP/c1-3-18-10(16)7-8-5-6-9-11(8)12(13(15)20-9)14(17)19-4-2;1-2-18-9(17)5-7-3-4-8-10(7)11-12(14)15-6-16-13(11)19-8;1-2-18-9(16)5-7-3-4-8-10(7)11-12(17)14-6-15-13(11)19-8;1-2-12-9(11)6-7-4-3-5-8(7)10;1-2-8-5(7)3-4-6;2-1-3;;1-5(2,3)4/h8H,3-7,15H2,1-2H3;6-7H,2-5H2,1H3;6-7H,2-5H2,1H3,(H,14,15,17);7H,2-6H2,1H3;2-3H2,1H3;1H,(H2,2,3);1H4;.
What are the key properties of ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride?
ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride has a molecular weight of 1370.23 g/mol, XLogP of 12.11, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(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-cyanoacetate;ethyl 2-(2-oxocyclopentyl)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;formamide;methane;phosphoryl trichloride is sourced from PubChem (CID 159884762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).