3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid

C112H101F4N19O15S6 — CID 162173808

IUPAC3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1cc2ccccc2o1.CC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1.CC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1ccc2c(c1)OCO2.CN(c1cccnc1)c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1.CN(c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1.O=C(O)c1cc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2s1
InChIInChI=1S/C20H20FN3O2S.C19H13FN4O2S.C19H18FN3O2S.C19H17N3O3S.C18H17N3O4S.C17H16FN3O2S/c1-24(14-5-3-2-4-6-14)18-17(12-7-9-13(21)10-8-12)22-15-11-16(20(25)26)27-19(15)23-18;1-24(13-3-2-8-21-10-13)17-16(11-4-6-12(20)7-5-11)22-14-9-15(19(25)26)27-18(14)23-17;20-13-7-5-12(6-8-13)16-17(23-9-3-1-2-4-10-23)22-18-14(21-16)11-15(26-18)19(24)25;1-10(2)22(3)17-16(14-8-11-6-4-5-7-13(11)25-14)20-12-9-15(19(23)24)26-18(12)21-17;1-9(2)21(3)16-15(10-4-5-12-13(6-10)25-8-24-12)19-11-7-14(18(22)23)26-17(11)20-16;1-9(2)21(3)15-14(10-4-6-11(18)7-5-10)19-12-8-13(17(22)23)24-16(12)20-15/h7-11,14H,2-6H2,1H3,(H,25,26);2-10H,1H3,(H,25,26);5-8,11H,1-4,9-10H2,(H,24,25);4-10H,1-3H3,(H,23,24);4-7,9H,8H2,1-3H3,(H,22,23);4-9H,1-3H3,(H,22,23)
InChIKeyZODAPIGYRYAWKB-UHFFFAOYSA-N
MW2221.55 g/mol
LogP26.22
Rot. Bonds23

About 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid

3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid (PubChem CID 162173808) has the molecular formula C112H101F4N19O15S6 and a molecular weight of 2221.55 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid
PubChem CID162173808
Molecular FormulaC112H101F4N19O15S6
Molecular Weight2221.55 g/mol
Exact Mass2219.60
IUPAC Name3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1cc2ccccc2o1.CC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1.CC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1ccc2c(c1)OCO2.CN(c1cccnc1)c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1.CN(c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1.O=C(O)c1cc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2s1
InChIInChI=1S/C20H20FN3O2S.C19H13FN4O2S.C19H18FN3O2S.C19H17N3O3S.C18H17N3O4S.C17H16FN3O2S/c1-24(14-5-3-2-4-6-14)18-17(12-7-9-13(21)10-8-12)22-15-11-16(20(25)26)27-19(15)23-18;1-24(13-3-2-8-21-10-13)17-16(11-4-6-12(20)7-5-11)22-14-9-15(19(25)26)27-18(14)23-17;20-13-7-5-12(6-8-13)16-17(23-9-3-1-2-4-10-23)22-18-14(21-16)11-15(26-18)19(24)25;1-10(2)22(3)17-16(14-8-11-6-4-5-7-13(11)25-14)20-12-9-15(19(23)24)26-18(12)21-17;1-9(2)21(3)16-15(10-4-5-12-13(6-10)25-8-24-12)19-11-7-14(18(22)23)26-17(11)20-16;1-9(2)21(3)15-14(10-4-6-11(18)7-5-10)19-12-8-13(17(22)23)24-16(12)20-15/h7-11,14H,2-6H2,1H3,(H,25,26);2-10H,1H3,(H,25,26);5-8,11H,1-4,9-10H2,(H,24,25);4-10H,1-3H3,(H,23,24);4-7,9H,8H2,1-3H3,(H,22,23);4-9H,1-3H3,(H,22,23)
InChIKeyZODAPIGYRYAWKB-UHFFFAOYSA-N
XLogP26.22
TPSA442.41 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002221.55
LogP ≤ 526.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid?
The IUPAC name of 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid (CID 162173808) is 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid is CC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1cc2ccccc2o1.CC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1.CC(C)N(C)c1nc2sc(C(=O)O)cc2nc1-c1ccc2c(c1)OCO2.CN(c1cccnc1)c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1.CN(c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1.O=C(O)c1cc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2s1.
What is the InChIKey of 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid?
The InChIKey is ZODAPIGYRYAWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S.C19H13FN4O2S.C19H18FN3O2S.C19H17N3O3S.C18H17N3O4S.C17H16FN3O2S/c1-24(14-5-3-2-4-6-14)18-17(12-7-9-13(21)10-8-12)22-15-11-16(20(25)26)27-19(15)23-18;1-24(13-3-2-8-21-10-13)17-16(11-4-6-12(20)7-5-11)22-14-9-15(19(25)26)27-18(14)23-17;20-13-7-5-12(6-8-13)16-17(23-9-3-1-2-4-10-23)22-18-14(21-16)11-15(26-18)19(24)25;1-10(2)22(3)17-16(14-8-11-6-4-5-7-13(11)25-14)20-12-9-15(19(23)24)26-18(12)21-17;1-9(2)21(3)16-15(10-4-5-12-13(6-10)25-8-24-12)19-11-7-14(18(22)23)26-17(11)20-16;1-9(2)21(3)15-14(10-4-6-11(18)7-5-10)19-12-8-13(17(22)23)24-16(12)20-15/h7-11,14H,2-6H2,1H3,(H,25,26);2-10H,1H3,(H,25,26);5-8,11H,1-4,9-10H2,(H,24,25);4-10H,1-3H3,(H,23,24);4-7,9H,8H2,1-3H3,(H,22,23);4-9H,1-3H3,(H,22,23).
What are the key properties of 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid?
3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid has a molecular weight of 2221.55 g/mol, XLogP of 26.22, 23 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]thieno[2,3-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 162173808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).