potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride

C45H72Cl4KN8O11PS4 — CID 159427461

IUPACpotassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride
SMILESC1COCCO1.CCCC=O.CCNCC.CCOC(=O)c1cc(CC)sc1N.CCSO.CCc1cc2c(=O)[nH]cnc2s1.CCc1cc2c(Cl)ncnc2s1.NC=O.O=P(Cl)(Cl)Cl.[C-]#[N+]CC(=O)OCC.[H-].[K+]
InChIInChI=1S/C9H13NO2S.C8H7ClN2S.C8H8N2OS.C5H7NO2.C4H11N.C4H8O2.C4H8O.C2H6OS.CH3NO.Cl3OP.K.H/c1-3-6-5-7(8(10)13-6)9(11)12-4-2;1-2-5-3-6-7(9)10-4-11-8(6)12-5;1-2-5-3-6-7(11)9-4-10-8(6)12-5;1-3-8-5(7)4-6-2;1-3-5-4-2;1-2-6-4-3-5-1;1-2-3-4-5;1-2-4-3;2-1-3;1-5(2,3)4;;/h5H,3-4,10H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,9,10,11);3-4H2,1H3;5H,3-4H2,1-2H3;1-4H2;4H,2-3H2,1H3;3H,2H2,1H3;1H,(H2,2,3);;;/q;;;;;;;;;;+1;-1
InChIKeyLXWXLOKWPFUNHF-UHFFFAOYSA-N
MW1241.27 g/mol
LogP8.87
Rot. Bonds12

About potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride

potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride (PubChem CID 159427461) has the molecular formula C45H72Cl4KN8O11PS4 and a molecular weight of 1241.27 g/mol. Its IUPAC name is potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride.

Molecular Properties

Compound Namepotassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride
PubChem CID159427461
Molecular FormulaC45H72Cl4KN8O11PS4
Molecular Weight1241.27 g/mol
Exact Mass1238.23
IUPAC Namepotassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride
SMILESC1COCCO1.CCCC=O.CCNCC.CCOC(=O)c1cc(CC)sc1N.CCSO.CCc1cc2c(=O)[nH]cnc2s1.CCc1cc2c(Cl)ncnc2s1.NC=O.O=P(Cl)(Cl)Cl.[C-]#[N+]CC(=O)OCC.[H-].[K+]
InChIInChI=1S/C9H13NO2S.C8H7ClN2S.C8H8N2OS.C5H7NO2.C4H11N.C4H8O2.C4H8O.C2H6OS.CH3NO.Cl3OP.K.H/c1-3-6-5-7(8(10)13-6)9(11)12-4-2;1-2-5-3-6-7(9)10-4-11-8(6)12-5;1-2-5-3-6-7(11)9-4-10-8(6)12-5;1-3-8-5(7)4-6-2;1-3-5-4-2;1-2-6-4-3-5-1;1-2-3-4-5;1-2-4-3;2-1-3;1-5(2,3)4;;/h5H,3-4,10H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,9,10,11);3-4H2,1H3;5H,3-4H2,1-2H3;1-4H2;4H,2-3H2,1H3;3H,2H2,1H3;1H,(H2,2,3);;;/q;;;;;;;;;;+1;-1
InChIKeyLXWXLOKWPFUNHF-UHFFFAOYSA-N
XLogP8.87
TPSA282.46 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.27
LogP ≤ 58.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride with MolForge

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Related Compounds

CID 157210340
CID 157210340
CID 157658106
CID 157658106

Frequently Asked Questions

What is the IUPAC name of potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride?
The IUPAC name of potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride (CID 159427461) is potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride.
What is the SMILES notation for potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride?
The canonical SMILES for potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride is C1COCCO1.CCCC=O.CCNCC.CCOC(=O)c1cc(CC)sc1N.CCSO.CCc1cc2c(=O)[nH]cnc2s1.CCc1cc2c(Cl)ncnc2s1.NC=O.O=P(Cl)(Cl)Cl.[C-]#[N+]CC(=O)OCC.[H-].[K+].
What is the InChIKey of potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride?
The InChIKey is LXWXLOKWPFUNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S.C8H7ClN2S.C8H8N2OS.C5H7NO2.C4H11N.C4H8O2.C4H8O.C2H6OS.CH3NO.Cl3OP.K.H/c1-3-6-5-7(8(10)13-6)9(11)12-4-2;1-2-5-3-6-7(9)10-4-11-8(6)12-5;1-2-5-3-6-7(11)9-4-10-8(6)12-5;1-3-8-5(7)4-6-2;1-3-5-4-2;1-2-6-4-3-5-1;1-2-3-4-5;1-2-4-3;2-1-3;1-5(2,3)4;;/h5H,3-4,10H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,9,10,11);3-4H2,1H3;5H,3-4H2,1-2H3;1-4H2;4H,2-3H2,1H3;3H,2H2,1H3;1H,(H2,2,3);;;/q;;;;;;;;;;+1;-1.
What are the key properties of potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride?
potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride has a molecular weight of 1241.27 g/mol, XLogP of 8.87, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride is sourced from PubChem (CID 159427461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).