ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate

C99H85ClFN21O25S9 — CID 158805361

About ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 158805361) has the molecular formula C99H85ClFN21O25S9 and a molecular weight of 2311.94 g/mol. Its IUPAC name is ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate
• PubChem CID: 158805361
• Molecular Formula: C99H85ClFN21O25S9
• Molecular Weight: 2311.94 g/mol
• Exact Mass: 2309.32
• IUPAC Name: ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate
• SMILES: CCOC(=O)CC(=O)c1cc(C)sc1NC(=O)c1nc2ccccc2s1.CCOC(=O)CC(=O)c1cc(Cl)sc1NC(=O)c1nc2ccccc2s1.CCOC(=O)CC(=O)c1cc(F)sc1NC(=O)c1nc2ccccc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cc2ccccn2n1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccnc(-n2cnnn2)c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccnc(NC(C)=O)c1
• InChI: InChI=1S/C18H16N2O4S2.C17H13ClN2O4S2.C17H13FN2O4S2.C16H16N4O5S.C16H14N4O4S.C15H13N7O4S/c1-3-24-15(22)9-13(21)11-8-10(2)25-17(11)20-16(23)18-19-12-6-4-5-7-14(12)26-18;2*1-2-24-14(22)8-11(21)9-7-13(18)26-16(9)20-15(23)17-19-10-5-3-4-6-12(10)25-17;1-3-25-16(24)20-14(23)11-5-7-26-15(11)19-13(22)10-4-6-17-12(8-10)18-9(2)21;1-2-24-16(23)18-13(21)11-6-8-25-15(11)17-14(22)12-9-10-5-3-4-7-20(10)19-12;1-2-26-15(25)19-13(24)10-4-6-27-14(10)18-12(23)9-3-5-16-11(7-9)22-8-17-20-21-22/h4-8H,3,9H2,1-2H3,(H,20,23);2*3-7H,2,8H2,1H3,(H,20,23);4-8H,3H2,1-2H3,(H,19,22)(H,17,18,21)(H,20,23,24);3-9H,2H2,1H3,(H,17,22)(H,18,21,23);3-8H,2H2,1H3,(H,18,23)(H,19,24,25)
• InChIKey: ITZULQFLVRQTBR-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 625.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 32
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2311.94
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

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-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The IUPAC name of ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate (CID 158805361) is ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate.

What is the SMILES notation for ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The canonical SMILES for ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate is CCOC(=O)CC(=O)c1cc(C)sc1NC(=O)c1nc2ccccc2s1.CCOC(=O)CC(=O)c1cc(Cl)sc1NC(=O)c1nc2ccccc2s1.CCOC(=O)CC(=O)c1cc(F)sc1NC(=O)c1nc2ccccc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cc2ccccn2n1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccnc(-n2cnnn2)c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccnc(NC(C)=O)c1.

What is the InChIKey of ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The InChIKey is ITZULQFLVRQTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2.C17H13ClN2O4S2.C17H13FN2O4S2.C16H16N4O5S.C16H14N4O4S.C15H13N7O4S/c1-3-24-15(22)9-13(21)11-8-10(2)25-17(11)20-16(23)18-19-12-6-4-5-7-14(12)26-18;2*1-2-24-14(22)8-11(21)9-7-13(18)26-16(9)20-15(23)17-19-10-5-3-4-6-12(10)25-17;1-3-25-16(24)20-14(23)11-5-7-26-15(11)19-13(22)10-4-6-17-12(8-10)18-9(2)21;1-2-24-16(23)18-13(21)11-6-8-25-15(11)17-14(22)12-9-10-5-3-4-7-20(10)19-12;1-2-26-15(25)19-13(24)10-4-6-27-14(10)18-12(23)9-3-5-16-11(7-9)22-8-17-20-21-22/h4-8H,3,9H2,1-2H3,(H,20,23);2*3-7H,2,8H2,1H3,(H,20,23);4-8H,3H2,1-2H3,(H,19,22)(H,17,18,21)(H,20,23,24);3-9H,2H2,1H3,(H,17,22)(H,18,21,23);3-8H,2H2,1H3,(H,18,23)(H,19,24,25).

What are the key properties of ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate?

ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 2311.94 g/mol, XLogP of 18.37, 32 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[(2-acetamidopyridine-4-carbonyl)amino]thiophene-3-carbonyl]carbamate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-chlorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-fluorothiophen-3-yl]-3-oxopropanoate;ethyl 3-[2-(1,3-benzothiazole-2-carbonylamino)-5-methylthiophen-3-yl]-3-oxopropanoate;ethyl N-[2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;ethyl N-[2-[[2-(tetrazol-1-yl)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 158805361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).