ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid

C56H54N10O10S2 — CID 158307862

About ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid

ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid (PubChem CID 158307862) has the molecular formula C56H54N10O10S2 and a molecular weight of 1091.24 g/mol. Its IUPAC name is ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid
• PubChem CID: 158307862
• Molecular Formula: C56H54N10O10S2
• Molecular Weight: 1091.24 g/mol
• Exact Mass: 1090.35
• IUPAC Name: ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid
• SMILES: CCOC(=O)c1c(-c2cccnc2OC)c2cc3scnc3cc2n1Cc1ccnc(NC(=O)OC(C)(C)C)c1.COc1ncccc1-c1c(C(=O)O)n(Cc2ccnc(NC(=O)OC(C)(C)C)c2)c2cc3ncsc3cc12
• InChI: InChI=1S/C29H29N5O5S.C27H25N5O5S/c1-6-38-27(35)25-24(18-8-7-10-31-26(18)37-5)19-13-22-20(32-16-40-22)14-21(19)34(25)15-17-9-11-30-23(12-17)33-28(36)39-29(2,3)4;1-27(2,3)37-26(35)31-21-10-15(7-9-28-21)13-32-19-12-18-20(38-14-30-18)11-17(19)22(23(32)25(33)34)16-6-5-8-29-24(16)36-4/h7-14,16H,6,15H2,1-5H3,(H,30,33,36);5-12,14H,13H2,1-4H3,(H,33,34)(H,28,31,35)
• InChIKey: GNHQUZUYNMFJNP-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 245.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.24
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid?

The IUPAC name of ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid (CID 158307862) is ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid.

What is the SMILES notation for ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid?

The canonical SMILES for ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid is CCOC(=O)c1c(-c2cccnc2OC)c2cc3scnc3cc2n1Cc1ccnc(NC(=O)OC(C)(C)C)c1.COc1ncccc1-c1c(C(=O)O)n(Cc2ccnc(NC(=O)OC(C)(C)C)c2)c2cc3ncsc3cc12.

What is the InChIKey of ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid?

The InChIKey is GNHQUZUYNMFJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S.C27H25N5O5S/c1-6-38-27(35)25-24(18-8-7-10-31-26(18)37-5)19-13-22-20(32-16-40-22)14-21(19)34(25)15-17-9-11-30-23(12-17)33-28(36)39-29(2,3)4;1-27(2,3)37-26(35)31-21-10-15(7-9-28-21)13-32-19-12-18-20(38-14-30-18)11-17(19)22(23(32)25(33)34)16-6-5-8-29-24(16)36-4/h7-14,16H,6,15H2,1-5H3,(H,30,33,36);5-12,14H,13H2,1-4H3,(H,33,34)(H,28,31,35).

What are the key properties of ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid?

ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 1091.24 g/mol, XLogP of 12.10, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylate;7-(2-methoxy-3-pyridinyl)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]pyrrolo[2,3-f][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 158307862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).