tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone

C72H70ClF3N10O12S3 — CID 161315966

IUPACtert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone
SMILESC.CC(=O)c1cnccn1.CC(C)(C)OC(=O)CC#N.CC(C)(C)OC(=O)c1c(-c2cnccn2)csc1CC(=O)c1cccc(F)c1.CC(C)(C)OC(=O)c1c(-c2cnccn2)csc1N.O=C(Cc1scc(-c2cnccn2)c1C(=O)O)c1cccc(F)c1.O=C(Cl)c1cccc(F)c1
InChIInChI=1S/C21H19FN2O3S.C17H11FN2O3S.C13H15N3O2S.C7H4ClFO.C7H11NO2.C6H6N2O.CH4/c1-21(2,3)27-20(26)19-15(16-11-23-7-8-24-16)12-28-18(19)10-17(25)13-5-4-6-14(22)9-13;18-11-3-1-2-10(6-11)14(21)7-15-16(17(22)23)12(9-24-15)13-8-19-4-5-20-13;1-13(2,3)18-12(17)10-8(7-19-11(10)14)9-6-15-4-5-16-9;8-7(10)5-2-1-3-6(9)4-5;1-7(2,3)10-6(9)4-5-8;1-5(9)6-4-7-2-3-8-6;/h4-9,11-12H,10H2,1-3H3;1-6,8-9H,7H2,(H,22,23);4-7H,14H2,1-3H3;1-4H;4H2,1-3H3;2-4H,1H3;1H4
InChIKeyVJMQIDZYSDPMRE-UHFFFAOYSA-N
MW1456.06 g/mol
LogP15.70
Rot. Bonds15

About tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone

tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone (PubChem CID 161315966) has the molecular formula C72H70ClF3N10O12S3 and a molecular weight of 1456.06 g/mol. Its IUPAC name is tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone.

Molecular Properties

Compound Nametert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone
PubChem CID161315966
Molecular FormulaC72H70ClF3N10O12S3
Molecular Weight1456.06 g/mol
Exact Mass1454.40
IUPAC Nametert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone
SMILESC.CC(=O)c1cnccn1.CC(C)(C)OC(=O)CC#N.CC(C)(C)OC(=O)c1c(-c2cnccn2)csc1CC(=O)c1cccc(F)c1.CC(C)(C)OC(=O)c1c(-c2cnccn2)csc1N.O=C(Cc1scc(-c2cnccn2)c1C(=O)O)c1cccc(F)c1.O=C(Cl)c1cccc(F)c1
InChIInChI=1S/C21H19FN2O3S.C17H11FN2O3S.C13H15N3O2S.C7H4ClFO.C7H11NO2.C6H6N2O.CH4/c1-21(2,3)27-20(26)19-15(16-11-23-7-8-24-16)12-28-18(19)10-17(25)13-5-4-6-14(22)9-13;18-11-3-1-2-10(6-11)14(21)7-15-16(17(22)23)12(9-24-15)13-8-19-4-5-20-13;1-13(2,3)18-12(17)10-8(7-19-11(10)14)9-6-15-4-5-16-9;8-7(10)5-2-1-3-6(9)4-5;1-7(2,3)10-6(9)4-5-8;1-5(9)6-4-7-2-3-8-6;/h4-9,11-12H,10H2,1-3H3;1-6,8-9H,7H2,(H,22,23);4-7H,14H2,1-3H3;1-4H;4H2,1-3H3;2-4H,1H3;1H4
InChIKeyVJMQIDZYSDPMRE-UHFFFAOYSA-N
XLogP15.70
TPSA337.41 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.06
LogP ≤ 515.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone with MolForge

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Related Compounds

Tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;1-pyrazin-2-ylethanone
CID 158197953
Tert-butyl 2-amino-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylate;tert-butyl 4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylate;4-(4-chloro-3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid;chloromethane;quinoxaline-2-carbonyl chloride;quinoxaline-2-carboxylic acid
CID 158554692
Tert-butyl 2-amino-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylate;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;1-(6-methoxy-3-pyridinyl)ethanone
CID 158567943
N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone
CID 161028390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone?
The IUPAC name of tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone (CID 161315966) is tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone.
What is the SMILES notation for tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone?
The canonical SMILES for tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone is C.CC(=O)c1cnccn1.CC(C)(C)OC(=O)CC#N.CC(C)(C)OC(=O)c1c(-c2cnccn2)csc1CC(=O)c1cccc(F)c1.CC(C)(C)OC(=O)c1c(-c2cnccn2)csc1N.O=C(Cc1scc(-c2cnccn2)c1C(=O)O)c1cccc(F)c1.O=C(Cl)c1cccc(F)c1.
What is the InChIKey of tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone?
The InChIKey is VJMQIDZYSDPMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S.C17H11FN2O3S.C13H15N3O2S.C7H4ClFO.C7H11NO2.C6H6N2O.CH4/c1-21(2,3)27-20(26)19-15(16-11-23-7-8-24-16)12-28-18(19)10-17(25)13-5-4-6-14(22)9-13;18-11-3-1-2-10(6-11)14(21)7-15-16(17(22)23)12(9-24-15)13-8-19-4-5-20-13;1-13(2,3)18-12(17)10-8(7-19-11(10)14)9-6-15-4-5-16-9;8-7(10)5-2-1-3-6(9)4-5;1-7(2,3)10-6(9)4-5-8;1-5(9)6-4-7-2-3-8-6;/h4-9,11-12H,10H2,1-3H3;1-6,8-9H,7H2,(H,22,23);4-7H,14H2,1-3H3;1-4H;4H2,1-3H3;2-4H,1H3;1H4.
What are the key properties of tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone?
tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone has a molecular weight of 1456.06 g/mol, XLogP of 15.70, 15 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-pyrazin-2-ylthiophene-3-carboxylate;tert-butyl 2-cyanoacetate;tert-butyl 2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylate;3-fluorobenzoyl chloride;2-[2-(3-fluorophenyl)-2-oxoethyl]-4-pyrazin-2-ylthiophene-3-carboxylic acid;methane;1-pyrazin-2-ylethanone is sourced from PubChem (CID 161315966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).