N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid

C83H80N18O11S4 — CID 160844319

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.[C-]#[N+]c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cn1.[C-]#[N+]c1ccc(C(=O)O)cn1.[H]/N=C(\N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cn1.[H]/N=C(\N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H23N5O3S.C22H20N4O3S.C17H15N5OS.C15H18N2O2S.C7H4N2O2/c1-22(2,3)30-21(29)27-15-8-6-13(18-5-4-10-31-18)11-17(15)26-20(28)14-7-9-16(19(23)24)25-12-14;1-22(2,3)29-21(28)26-16-9-7-14(18-6-5-11-30-18)12-17(16)25-20(27)15-8-10-19(23-4)24-13-15;18-12-5-3-10(15-2-1-7-24-15)8-14(12)22-17(23)11-4-6-13(16(19)20)21-9-11;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-8-6-3-2-5(4-9-6)7(10)11/h4-12H,1-3H3,(H3,23,24)(H,26,28)(H,27,29);5-13H,1-3H3,(H,25,27)(H,26,28);1-9H,18H2,(H3,19,20)(H,22,23);4-9H,16H2,1-3H3,(H,17,18);2-4H,(H,10,11)
InChIKeySILDTBJIFDAWQY-UHFFFAOYSA-N
MW1633.94 g/mol
LogP19.26
Rot. Bonds16

About N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid

N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid (PubChem CID 160844319) has the molecular formula C83H80N18O11S4 and a molecular weight of 1633.94 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid
PubChem CID160844319
Molecular FormulaC83H80N18O11S4
Molecular Weight1633.94 g/mol
Exact Mass1632.51
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.[C-]#[N+]c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cn1.[C-]#[N+]c1ccc(C(=O)O)cn1.[H]/N=C(\N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cn1.[H]/N=C(\N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H23N5O3S.C22H20N4O3S.C17H15N5OS.C15H18N2O2S.C7H4N2O2/c1-22(2,3)30-21(29)27-15-8-6-13(18-5-4-10-31-18)11-17(15)26-20(28)14-7-9-16(19(23)24)25-12-14;1-22(2,3)29-21(28)26-16-9-7-14(18-6-5-11-30-18)12-17(16)25-20(27)15-8-10-19(23-4)24-13-15;18-12-5-3-10(15-2-1-7-24-15)8-14(12)22-17(23)11-4-6-13(16(19)20)21-9-11;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-8-6-3-2-5(4-9-6)7(10)11/h4-12H,1-3H3,(H3,23,24)(H,26,28)(H,27,29);5-13H,1-3H3,(H,25,27)(H,26,28);1-9H,18H2,(H3,19,20)(H,22,23);4-9H,16H2,1-3H3,(H,17,18);2-4H,(H,10,11)
InChIKeySILDTBJIFDAWQY-UHFFFAOYSA-N
XLogP19.26
TPSA451.65 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001633.94
LogP ≤ 519.26
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid (CID 160844319) is N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.[C-]#[N+]c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cn1.[C-]#[N+]c1ccc(C(=O)O)cn1.[H]/N=C(\N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cn1.[H]/N=C(\N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid?
The InChIKey is SILDTBJIFDAWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S.C22H20N4O3S.C17H15N5OS.C15H18N2O2S.C7H4N2O2/c1-22(2,3)30-21(29)27-15-8-6-13(18-5-4-10-31-18)11-17(15)26-20(28)14-7-9-16(19(23)24)25-12-14;1-22(2,3)29-21(28)26-16-9-7-14(18-6-5-11-30-18)12-17(16)25-20(27)15-8-10-19(23-4)24-13-15;18-12-5-3-10(15-2-1-7-24-15)8-14(12)22-17(23)11-4-6-13(16(19)20)21-9-11;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-8-6-3-2-5(4-9-6)7(10)11/h4-12H,1-3H3,(H3,23,24)(H,26,28)(H,27,29);5-13H,1-3H3,(H,25,27)(H,26,28);1-9H,18H2,(H3,19,20)(H,22,23);4-9H,16H2,1-3H3,(H,17,18);2-4H,(H,10,11).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid?
N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid has a molecular weight of 1633.94 g/mol, XLogP of 19.26, 16 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-6-carbamimidoylpyridine-3-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[(6-carbamimidoylpyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;tert-butyl N-[2-[(6-isocyanopyridine-3-carbonyl)amino]-4-thiophen-2-ylphenyl]carbamate;6-isocyanopyridine-3-carboxylic acid is sourced from PubChem (CID 160844319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).