2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid

C68H61ClN22O12S4 — CID 157173489

IUPAC2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1[nH]cnc1C(=O)Nc1scc(-c2cnccn2)c1C(=O)O.Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cnccn2)c1C(=O)O.Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cncnc2)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1Cl
InChIInChI=1S/2C20H20N6O3S.C14H10ClN5O3S.C14H11N5O3S/c1-12-13(9-23-20(24-12)26-7-3-2-4-8-26)14-11-30-18(16(14)19(28)29)25-17(27)15-10-21-5-6-22-15;1-12-14(9-23-20(24-12)26-5-3-2-4-6-26)15-10-30-18(16(15)19(28)29)25-17(27)13-7-21-11-22-8-13;1-20-6-18-10(11(20)15)12(21)19-13-9(14(22)23)7(5-24-13)8-4-16-2-3-17-8;1-7-11(18-6-17-7)12(20)19-13-10(14(21)22)8(5-23-13)9-4-15-2-3-16-9/h5-6,9-11H,2-4,7-8H2,1H3,(H,25,27)(H,28,29);7-11H,2-6H2,1H3,(H,25,27)(H,28,29);2-6H,1H3,(H,19,21)(H,22,23);2-6H,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyANSYWTMHYKMWIU-UHFFFAOYSA-N
MW1542.10 g/mol
LogP11.22
Rot. Bonds18

About 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid

2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 157173489) has the molecular formula C68H61ClN22O12S4 and a molecular weight of 1542.10 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
PubChem CID157173489
Molecular FormulaC68H61ClN22O12S4
Molecular Weight1542.10 g/mol
Exact Mass1540.34
IUPAC Name2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1[nH]cnc1C(=O)Nc1scc(-c2cnccn2)c1C(=O)O.Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cnccn2)c1C(=O)O.Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cncnc2)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1Cl
InChIInChI=1S/2C20H20N6O3S.C14H10ClN5O3S.C14H11N5O3S/c1-12-13(9-23-20(24-12)26-7-3-2-4-8-26)14-11-30-18(16(14)19(28)29)25-17(27)15-10-21-5-6-22-15;1-12-14(9-23-20(24-12)26-5-3-2-4-6-26)15-10-30-18(16(15)19(28)29)25-17(27)13-7-21-11-22-8-13;1-20-6-18-10(11(20)15)12(21)19-13-9(14(22)23)7(5-24-13)8-4-16-2-3-17-8;1-7-11(18-6-17-7)12(20)19-13-10(14(21)22)8(5-23-13)9-4-15-2-3-16-9/h5-6,9-11H,2-4,7-8H2,1H3,(H,25,27)(H,28,29);7-11H,2-6H2,1H3,(H,25,27)(H,28,29);2-6H,1H3,(H,19,21)(H,22,23);2-6H,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyANSYWTMHYKMWIU-UHFFFAOYSA-N
XLogP11.22
TPSA473.26 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001542.10
LogP ≤ 511.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]-4-[5-[[5-(4-oxo-6-pyrimidin-5-yl-7H-thieno[2,3-b]pyridin-3-yl)-2-piperidin-1-ylpyrimidin-4-yl]methyl]pyrazin-2-yl]thiophene-3-carboxylic acid
CID 91450845
2-[(5-Chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylic acid
CID 123546012
2-[(1-Methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 123606555
4-(6-Bromo-2-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(6-bromo-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 157887047
4-[(2-Chloro-1-methylpyrrole-3-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid;4-[(1-methylimidazole-4-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid;2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid
CID 158901888
4-(6-Bromo-2-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(6-bromo-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;2-[(3-methylbenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 160117615
2-[(2-Chloro-1-methylpyrrole-3-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,2-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 160385244
2-[(5-Chloro-1-methylpyrazole-4-carbonyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;4-pyrazin-2-yl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 160969968
4-[(2-Chloro-1-methylpyrrole-3-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid;methane;4-[(1-methylimidazole-4-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid;2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid
CID 161396258
2-[(1-Methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 161868079
2-[(5-Chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 162184192

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid (CID 157173489) is 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid is Cc1[nH]cnc1C(=O)Nc1scc(-c2cnccn2)c1C(=O)O.Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cnccn2)c1C(=O)O.Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cncnc2)c1C(=O)O.Cn1cnc(C(=O)Nc2scc(-c3cnccn3)c2C(=O)O)c1Cl.
What is the InChIKey of 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is ANSYWTMHYKMWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N6O3S.C14H10ClN5O3S.C14H11N5O3S/c1-12-13(9-23-20(24-12)26-7-3-2-4-8-26)14-11-30-18(16(14)19(28)29)25-17(27)15-10-21-5-6-22-15;1-12-14(9-23-20(24-12)26-5-3-2-4-6-26)15-10-30-18(16(15)19(28)29)25-17(27)13-7-21-11-22-8-13;1-20-6-18-10(11(20)15)12(21)19-13-9(14(22)23)7(5-24-13)8-4-16-2-3-17-8;1-7-11(18-6-17-7)12(20)19-13-10(14(21)22)8(5-23-13)9-4-15-2-3-16-9/h5-6,9-11H,2-4,7-8H2,1H3,(H,25,27)(H,28,29);7-11H,2-6H2,1H3,(H,25,27)(H,28,29);2-6H,1H3,(H,19,21)(H,22,23);2-6H,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid?
2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 1542.10 g/mol, XLogP of 11.22, 18 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;2-[(5-methyl-1H-imidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 157173489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).