1-[4-[4-(5-aminopent-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

C35H40ClN7O2S — CID 176728019

About 1-[4-[4-(5-aminopent-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-(5-aminopent-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 176728019) has the molecular formula C35H40ClN7O2S and a molecular weight of 658.27 g/mol. Its IUPAC name is 1-[4-[4-(5-aminopent-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-(5-aminopent-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: 176728019
• Molecular Formula: C35H40ClN7O2S
• Molecular Weight: 658.27 g/mol
• Exact Mass: 657.27
• IUPAC Name: 1-[4-[4-(5-aminopent-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#CCCCN)c(CO)c3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C35H40ClN7O2S/c1-22-23(2)46-35-32(22)33(26-8-11-28(36)12-9-26)40-30(34(39)43(35)24(3)38)20-31(45)42-17-15-41(16-18-42)29-13-10-25(27(19-29)21-44)7-5-4-6-14-37/h8-13,19,30,38-39,44H,4,6,14-18,20-21,37H2,1-3H3/b38-24+,39-34+/t30-/m0/s1
• InChIKey: PXTNLIUQTSPNSK-ULFKIUMWSA-N
• XLogP: 5.34
• TPSA: 133.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.27
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-aminopent-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-(5-aminopent-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 176728019) is 1-[4-[4-(5-aminopent-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-(5-aminopent-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-(5-aminopent-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#CCCCN)c(CO)c3)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of 1-[4-[4-(5-aminopent-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 PXTNLIUQTSPNSK-ULFKIUMWSA-N. The full InChI is InChI=1S/C35H40ClN7O2S/c1-22-23(2)46-35-32(22)33(26-8-11-28(36)12-9-26)40-30(34(39)43(35)24(3)38)20-31(45)42-17-15-41(16-18-42)29-13-10-25(27(19-29)21-44)7-5-4-6-14-37/h8-13,19,30,38-39,44H,4,6,14-18,20-21,37H2,1-3H3/b38-24+,39-34+/t30-/m0/s1.

What are the key properties of 1-[4-[4-(5-aminopent-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-(5-aminopent-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 658.27 g/mol, XLogP of 5.34, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-aminopent-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 176728019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).