but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C24H31N5O5S — CID 67755556

About but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 67755556) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• PubChem CID: 67755556
• Molecular Formula: C24H31N5O5S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.20
• IUPAC Name: but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• SMILES: O=C(O)C=CC(=O)O.O=C1c2ccsc2CCCN1CCCCN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C20H27N5OS.C4H4O4/c26-19-17-6-16-27-18(17)5-3-11-24(19)10-2-1-9-23-12-14-25(15-13-23)20-21-7-4-8-22-20;5-3(6)1-2-4(7)8/h4,6-8,16H,1-3,5,9-15H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: UCTIDWXRBTWVBZ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The IUPAC name of but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 67755556) is but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

What is the SMILES notation for but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The canonical SMILES for but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is O=C(O)C=CC(=O)O.O=C1c2ccsc2CCCN1CCCCN1CCN(c2ncccn2)CC1.

What is the InChIKey of but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The InChIKey is UCTIDWXRBTWVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS.C4H4O4/c26-19-17-6-16-27-18(17)5-3-11-24(19)10-2-1-9-23-12-14-25(15-13-23)20-21-7-4-8-22-20;5-3(6)1-2-4(7)8/h4,6-8,16H,1-3,5,9-15H2;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 501.61 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 67755556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).