ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide

C85H74F3N21O20S9 — CID 157471971

About ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide

ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide (PubChem CID 157471971) has the molecular formula C85H74F3N21O20S9 and a molecular weight of 2055.25 g/mol. Its IUPAC name is ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide
• PubChem CID: 157471971
• Molecular Formula: C85H74F3N21O20S9
• Molecular Weight: 2055.25 g/mol
• Exact Mass: 2053.29
• IUPAC Name: ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide
• SMILES: CC(C)OC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ncccc2s1.CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c1ccc2nccn2n1.CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c1nc2ncccc2s1.O=C(CC(=O)c1cc(F)sc1NC(=O)c1nc2ccccc2s1)OCCN1CCCCC1.O=C(Nc1sccc1C(=O)NC(=O)N1CCOCC1)c1nc2cnccc2s1
• InChI: InChI=1S/C22H22FN3O4S2.C17H15N5O4S2.C16H14N4O4S2.C15H12FN5O4S.C15H11FN4O4S2/c23-18-12-14(16(27)13-19(28)30-11-10-26-8-4-1-5-9-26)21(32-18)25-20(29)22-24-15-6-2-3-7-17(15)31-22;23-13(21-17(25)22-4-6-26-7-5-22)10-2-8-27-15(10)20-14(24)16-19-11-9-18-3-1-12(11)28-16;1-8(2)24-16(23)20-12(21)9-5-7-25-14(9)19-13(22)15-18-11-10(26-15)4-3-6-17-11;1-2-25-15(24)19-12(22)8-7-10(16)26-14(8)18-13(23)9-3-4-11-17-5-6-21(11)20-9;1-2-24-15(23)20-11(21)7-6-9(16)26-13(7)19-12(22)14-18-10-8(25-14)4-3-5-17-10/h2-3,6-7,12H,1,4-5,8-11,13H2,(H,25,29);1-3,8-9H,4-7H2,(H,20,24)(H,21,23,25);3-8H,1-2H3,(H,19,22)(H,20,21,23);3-7H,2H2,1H3,(H,18,23)(H,19,22,24);3-6H,2H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: BVDJETIZBHLIQU-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 537.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 23
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2055.25
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide?

The IUPAC name of ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide (CID 157471971) is ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide.

What is the SMILES notation for ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide?

The canonical SMILES for ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide is CC(C)OC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ncccc2s1.CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c1ccc2nccn2n1.CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c1nc2ncccc2s1.O=C(CC(=O)c1cc(F)sc1NC(=O)c1nc2ccccc2s1)OCCN1CCCCC1.O=C(Nc1sccc1C(=O)NC(=O)N1CCOCC1)c1nc2cnccc2s1.

What is the InChIKey of ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide?

The InChIKey is BVDJETIZBHLIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S2.C17H15N5O4S2.C16H14N4O4S2.C15H12FN5O4S.C15H11FN4O4S2/c23-18-12-14(16(27)13-19(28)30-11-10-26-8-4-1-5-9-26)21(32-18)25-20(29)22-24-15-6-2-3-7-17(15)31-22;23-13(21-17(25)22-4-6-26-7-5-22)10-2-8-27-15(10)20-14(24)16-19-11-9-18-3-1-12(11)28-16;1-8(2)24-16(23)20-12(21)9-5-7-25-14(9)19-13(22)15-18-11-10(26-15)4-3-6-17-11;1-2-25-15(24)19-12(22)8-7-10(16)26-14(8)18-13(23)9-3-4-11-17-5-6-21(11)20-9;1-2-24-15(23)20-11(21)7-6-9(16)26-13(7)19-12(22)14-18-10-8(25-14)4-3-5-17-10/h2-3,6-7,12H,1,4-5,8-11,13H2,(H,25,29);1-3,8-9H,4-7H2,(H,20,24)(H,21,23,25);3-8H,1-2H3,(H,19,22)(H,20,21,23);3-7H,2H2,1H3,(H,18,23)(H,19,22,24);3-6H,2H2,1H3,(H,19,22)(H,20,21,23).

What are the key properties of ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide?

ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide has a molecular weight of 2055.25 g/mol, XLogP of 14.92, 23 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-fluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;2-piperidin-1-ylethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;propan-2-yl N-[2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]morpholine-4-carboxamide is sourced from PubChem (CID 157471971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).