tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate

C91H84FN19O24S10 — CID 157374562

About tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate

tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate (PubChem CID 157374562) has the molecular formula C91H84FN19O24S10 and a molecular weight of 2167.45 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate
• PubChem CID: 157374562
• Molecular Formula: C91H84FN19O24S10
• Molecular Weight: 2167.45 g/mol
• Exact Mass: 2165.31
• IUPAC Name: tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate
• SMILES: CC(C)OC(=O)NC(=O)c1cc(F)sc1NC(=O)c1nc2ncccc2s1.CC(C)OC(=O)NC(=O)c1ccsc1NC(=O)c1cnc2ccsc2c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cnc2ccsc2c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccc(NC(=O)CCC(=O)OC(C)(C)C)cc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccc(NC(=O)CN)cc2s1
• InChI: InChI=1S/C24H26N4O7S2.C18H17N5O5S2.C17H15N3O4S2.C16H13FN4O4S2.C16H13N3O4S2/c1-5-34-23(33)28-19(31)14-10-11-36-21(14)27-20(32)22-26-15-7-6-13(12-16(15)37-22)25-17(29)8-9-18(30)35-24(2,3)4;1-2-28-18(27)23-14(25)10-5-6-29-16(10)22-15(26)17-21-11-4-3-9(7-12(11)30-17)20-13(24)8-19;1-9(2)24-17(23)20-15(22)11-3-5-26-16(11)19-14(21)10-7-13-12(18-8-10)4-6-25-13;1-7(2)25-16(24)21-12(22)8-6-10(17)27-14(8)20-13(23)15-19-11-9(26-15)4-3-5-18-11;1-2-23-16(22)19-14(21)10-3-5-25-15(10)18-13(20)9-7-12-11(17-8-9)4-6-24-12/h6-7,10-12H,5,8-9H2,1-4H3,(H,25,29)(H,27,32)(H,28,31,33);3-7H,2,8,19H2,1H3,(H,20,24)(H,22,26)(H,23,25,27);3-9H,1-2H3,(H,19,21)(H,20,22,23);3-7H,1-2H3,(H,20,23)(H,21,22,24);3-8H,2H2,1H3,(H,18,20)(H,19,21,22)
• InChIKey: BKDZTLUKORVLEN-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 610.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2167.45
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate?

The IUPAC name of tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate (CID 157374562) is tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate.

What is the SMILES notation for tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate?

The canonical SMILES for tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate is CC(C)OC(=O)NC(=O)c1cc(F)sc1NC(=O)c1nc2ncccc2s1.CC(C)OC(=O)NC(=O)c1ccsc1NC(=O)c1cnc2ccsc2c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cnc2ccsc2c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccc(NC(=O)CCC(=O)OC(C)(C)C)cc2s1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccc(NC(=O)CN)cc2s1.

What is the InChIKey of tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate?

The InChIKey is BKDZTLUKORVLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S2.C18H17N5O5S2.C17H15N3O4S2.C16H13FN4O4S2.C16H13N3O4S2/c1-5-34-23(33)28-19(31)14-10-11-36-21(14)27-20(32)22-26-15-7-6-13(12-16(15)37-22)25-17(29)8-9-18(30)35-24(2,3)4;1-2-28-18(27)23-14(25)10-5-6-29-16(10)22-15(26)17-21-11-4-3-9(7-12(11)30-17)20-13(24)8-19;1-9(2)24-17(23)20-15(22)11-3-5-26-16(11)19-14(21)10-7-13-12(18-8-10)4-6-25-13;1-7(2)25-16(24)21-12(22)8-6-10(17)27-14(8)20-13(23)15-19-11-9(26-15)4-3-5-18-11;1-2-23-16(22)19-14(21)10-3-5-25-15(10)18-13(20)9-7-12-11(17-8-9)4-6-24-12/h6-7,10-12H,5,8-9H2,1-4H3,(H,25,29)(H,27,32)(H,28,31,33);3-7H,2,8,19H2,1H3,(H,20,24)(H,22,26)(H,23,25,27);3-9H,1-2H3,(H,19,21)(H,20,22,23);3-7H,1-2H3,(H,20,23)(H,21,22,24);3-8H,2H2,1H3,(H,18,20)(H,19,21,22).

What are the key properties of tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate?

tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate has a molecular weight of 2167.45 g/mol, XLogP of 17.75, 26 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]amino]-4-oxobutanoate;ethyl N-[2-[[6-[(2-aminoacetyl)amino]-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[5-fluoro-2-([1,3]thiazolo[4,5-b]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate;propan-2-yl N-[2-(thieno[3,2-b]pyridine-6-carbonylamino)thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 157374562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).