3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H43ClN10O3S — CID 142306054

About 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 142306054) has the molecular formula C42H43ClN10O3S and a molecular weight of 803.39 g/mol. Its IUPAC name is 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 142306054
• Molecular Formula: C42H43ClN10O3S
• Molecular Weight: 803.39 g/mol
• Exact Mass: 802.29
• IUPAC Name: 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](C)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cnn(CCCN3CCN(c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c1)c2C
• InChI: InChI=1S/C42H43ClN10O3S/c1-25-35(57-42-37(25)38(29-9-11-30(43)12-10-29)47-26(2)39(45)53(42)27(3)44)14-8-28-22-46-51(23-28)17-5-16-49-18-20-50(21-19-49)33-7-4-6-31-32(33)24-52(41(31)56)34-13-15-36(54)48-40(34)55/h4,6-7,9-12,22-23,26,34,44-45H,5,13,15-21,24H2,1-3H3,(H,48,54,55)/b44-27+,45-39+/t26-,34?/m0/s1
• InChIKey: MEWLGPDQDDWMJZ-BAFLJLQKSA-N
• XLogP: 5.30
• TPSA: 154.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.39
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 142306054) is 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(\C)N1/C(=N/[H])[C@H](C)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cnn(CCCN3CCN(c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c1)c2C.

What is the InChIKey of 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MEWLGPDQDDWMJZ-BAFLJLQKSA-N. The full InChI is InChI=1S/C42H43ClN10O3S/c1-25-35(57-42-37(25)38(29-9-11-30(43)12-10-29)47-26(2)39(45)53(42)27(3)44)14-8-28-22-46-51(23-28)17-5-16-49-18-20-50(21-19-49)33-7-4-6-31-32(33)24-52(41(31)56)34-13-15-36(54)48-40(34)55/h4,6-7,9-12,22-23,26,34,44-45H,5,13,15-21,24H2,1-3H3,(H,48,54,55)/b44-27+,45-39+/t26-,34?/m0/s1.

What are the key properties of 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 803.39 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[3-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 142306054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).