1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone

C33H36ClN7O2S — CID 176728121

About 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone

1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone (PubChem CID 176728121) has the molecular formula C33H36ClN7O2S and a molecular weight of 630.22 g/mol. Its IUPAC name is 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
• PubChem CID: 176728121
• Molecular Formula: C33H36ClN7O2S
• Molecular Weight: 630.22 g/mol
• Exact Mass: 629.23
• IUPAC Name: 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCN(c3ccc(C#CCN)c(CO)c3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C33H36ClN7O2S/c1-20-21(2)44-33-30(20)31(24-6-9-26(34)10-7-24)38-28(32(37)41(33)22(3)36)18-29(43)40-15-13-39(14-16-40)27-11-8-23(5-4-12-35)25(17-27)19-42/h6-11,17,28,36-37,42H,12-16,18-19,35H2,1-3H3/b36-22+,37-32+/t28-/m0/s1
• InChIKey: UNAMVLUHIHANSB-DYWOBJOZSA-N
• XLogP: 4.56
• TPSA: 133.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.22
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone?

The IUPAC name of 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone (CID 176728121) is 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone.

What is the SMILES notation for 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone?

The canonical SMILES for 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCN(c3ccc(C#CCN)c(CO)c3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone?

The InChIKey is UNAMVLUHIHANSB-DYWOBJOZSA-N. The full InChI is InChI=1S/C33H36ClN7O2S/c1-20-21(2)44-33-30(20)31(24-6-9-26(34)10-7-24)38-28(32(37)41(33)22(3)36)18-29(43)40-15-13-39(14-16-40)27-11-8-23(5-4-12-35)25(17-27)19-42/h6-11,17,28,36-37,42H,12-16,18-19,35H2,1-3H3/b36-22+,37-32+/t28-/m0/s1.

What are the key properties of 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone?

1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone has a molecular weight of 630.22 g/mol, XLogP of 4.56, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone is sourced from PubChem (CID 176728121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).