1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide

C99H125N11O23S — CID 157494648

About 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide

1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 157494648) has the molecular formula C99H125N11O23S and a molecular weight of 1869.21 g/mol. Its IUPAC name is 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• PubChem CID: 157494648
• Molecular Formula: C99H125N11O23S
• Molecular Weight: 1869.21 g/mol
• Exact Mass: 1867.87
• IUPAC Name: 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• SMILES: CC(C)(C)C(=O)c1cc2c(s1)CCN(C(=O)Cc1ccc(N)cc1)C2.CC(C)(C)C(=O)c1cc2cc(NC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1.COCCOCCOCCOCCOc1cc(C(=O)Nc2cnc3[nH]c(C(=O)C(C)(C)C)cc3c2)ccc1O.COCCOCCOCCOCCOc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)C(C)(C)C)cc3c2)cc1O
• InChI: InChI=1S/2C28H37N3O8.C23H27N3O5.C20H24N2O2S/c1-28(2,3)25(33)22-16-20-15-21(18-29-26(20)31-22)30-27(34)19-5-6-24(23(32)17-19)39-14-13-38-12-11-37-10-9-36-8-7-35-4;1-28(2,3)25(33)22-16-20-15-21(18-29-26(20)31-22)30-27(34)19-5-6-23(32)24(17-19)39-14-13-38-12-11-37-10-9-36-8-7-35-4;1-23(2,3)20(28)19-13-16-12-17(14-24-21(16)26-19)25-22(29)15-4-6-18(7-5-15)31-11-10-30-9-8-27;1-20(2,3)19(24)17-11-14-12-22(9-8-16(14)25-17)18(23)10-13-4-6-15(21)7-5-13/h2*5-6,15-18,32H,7-14H2,1-4H3,(H,29,31)(H,30,34);4-7,12-14,27H,8-11H2,1-3H3,(H,24,26)(H,25,29);4-7,11H,8-10,12,21H2,1-3H3
• InChIKey: BXRKKPLFDQXWSK-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 459.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.21
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The IUPAC name of 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (CID 157494648) is 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

What is the SMILES notation for 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The canonical SMILES for 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is CC(C)(C)C(=O)c1cc2c(s1)CCN(C(=O)Cc1ccc(N)cc1)C2.CC(C)(C)C(=O)c1cc2cc(NC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1.COCCOCCOCCOCCOc1cc(C(=O)Nc2cnc3[nH]c(C(=O)C(C)(C)C)cc3c2)ccc1O.COCCOCCOCCOCCOc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)C(C)(C)C)cc3c2)cc1O.

What is the InChIKey of 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The InChIKey is BXRKKPLFDQXWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H37N3O8.C23H27N3O5.C20H24N2O2S/c1-28(2,3)25(33)22-16-20-15-21(18-29-26(20)31-22)30-27(34)19-5-6-24(23(32)17-19)39-14-13-38-12-11-37-10-9-36-8-7-35-4;1-28(2,3)25(33)22-16-20-15-21(18-29-26(20)31-22)30-27(34)19-5-6-23(32)24(17-19)39-14-13-38-12-11-37-10-9-36-8-7-35-4;1-23(2,3)20(28)19-13-16-12-17(14-24-21(16)26-19)25-22(29)15-4-6-18(7-5-15)31-11-10-30-9-8-27;1-20(2,3)19(24)17-11-14-12-22(9-8-16(14)25-17)18(23)10-13-4-6-15(21)7-5-13/h2*5-6,15-18,32H,7-14H2,1-4H3,(H,29,31)(H,30,34);4-7,12-14,27H,8-11H2,1-3H3,(H,24,26)(H,25,29);4-7,11H,8-10,12,21H2,1-3H3.

What are the key properties of 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 1869.21 g/mol, XLogP of 14.77, 44 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(4-aminophenyl)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropan-1-one;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(2-hydroxyethoxy)ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide;N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-hydroxy-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 157494648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).