diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride

C48H61Cl4N6O15PS3 — CID 159658694

IUPACdiethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride
SMILESCCO.CCOC(=O)C1CCCC1=O.CCOC(=O)C1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)C1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CC2.NC=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C13H17NO4S.C12H11ClN2O2S.C12H12N2O3S.C8H12O3.C2H6O.CH3NO.Cl3OP/c1-3-17-12(15)7-5-6-8-9(7)10(11(14)19-8)13(16)18-4-2;1-2-17-12(16)6-3-4-7-8(6)9-10(13)14-5-15-11(9)18-7;1-2-17-12(16)6-3-4-7-8(6)9-10(15)13-5-14-11(9)18-7;1-2-11-8(10)6-4-3-5-7(6)9;1-2-3;2-1-3;1-5(2,3)4/h7H,3-6,14H2,1-2H3;5-6H,2-4H2,1H3;5-6H,2-4H2,1H3,(H,13,14,15);6H,2-5H2,1H3;3H,2H2,1H3;1H,(H2,2,3);
InChIKeyMSMWPIJYZLCRAJ-UHFFFAOYSA-N
MW1231.03 g/mol
LogP9.44
Rot. Bonds10

About diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride

diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride (PubChem CID 159658694) has the molecular formula C48H61Cl4N6O15PS3 and a molecular weight of 1231.03 g/mol. Its IUPAC name is diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride.

Molecular Properties

Compound Namediethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride
PubChem CID159658694
Molecular FormulaC48H61Cl4N6O15PS3
Molecular Weight1231.03 g/mol
Exact Mass1228.18
IUPAC Namediethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride
SMILESCCO.CCOC(=O)C1CCCC1=O.CCOC(=O)C1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)C1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CC2.NC=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C13H17NO4S.C12H11ClN2O2S.C12H12N2O3S.C8H12O3.C2H6O.CH3NO.Cl3OP/c1-3-17-12(15)7-5-6-8-9(7)10(11(14)19-8)13(16)18-4-2;1-2-17-12(16)6-3-4-7-8(6)9-10(13)14-5-15-11(9)18-7;1-2-17-12(16)6-3-4-7-8(6)9-10(15)13-5-14-11(9)18-7;1-2-11-8(10)6-4-3-5-7(6)9;1-2-3;2-1-3;1-5(2,3)4/h7H,3-6,14H2,1-2H3;5-6H,2-4H2,1H3;5-6H,2-4H2,1H3,(H,13,14,15);6H,2-5H2,1H3;3H,2H2,1H3;1H,(H2,2,3);
InChIKeyMSMWPIJYZLCRAJ-UHFFFAOYSA-N
XLogP9.44
TPSA326.51 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.03
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride?
The IUPAC name of diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride (CID 159658694) is diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride.
What is the SMILES notation for diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride?
The canonical SMILES for diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride is CCO.CCOC(=O)C1CCCC1=O.CCOC(=O)C1CCc2sc3nc[nH]c(=O)c3c21.CCOC(=O)C1CCc2sc3ncnc(Cl)c3c21.CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CC2.NC=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride?
The InChIKey is MSMWPIJYZLCRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S.C12H11ClN2O2S.C12H12N2O3S.C8H12O3.C2H6O.CH3NO.Cl3OP/c1-3-17-12(15)7-5-6-8-9(7)10(11(14)19-8)13(16)18-4-2;1-2-17-12(16)6-3-4-7-8(6)9-10(13)14-5-15-11(9)18-7;1-2-17-12(16)6-3-4-7-8(6)9-10(15)13-5-14-11(9)18-7;1-2-11-8(10)6-4-3-5-7(6)9;1-2-3;2-1-3;1-5(2,3)4/h7H,3-6,14H2,1-2H3;5-6H,2-4H2,1H3;5-6H,2-4H2,1H3,(H,13,14,15);6H,2-5H2,1H3;3H,2H2,1H3;1H,(H2,2,3);.
What are the key properties of diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride?
diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride has a molecular weight of 1231.03 g/mol, XLogP of 9.44, 10 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate;ethanol;ethyl 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;ethyl 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate;formamide;phosphoryl trichloride is sourced from PubChem (CID 159658694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).