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

C27H37N5O5S — CID 67755572

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

(E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 67755572) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• PubChem CID: 67755572
• Molecular Formula: C27H37N5O5S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.25
• IUPAC Name: (E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• SMILES: CCCc1cc2c(s1)CCCN(CCCCN1CCN(c3ncccn3)CC1)C2=O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C23H33N5OS.C4H4O4/c1-2-7-19-18-20-21(30-19)8-5-13-27(22(20)29)12-4-3-11-26-14-16-28(17-15-26)23-24-9-6-10-25-23;5-3(6)1-2-4(7)8/h6,9-10,18H,2-5,7-8,11-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: MJIGOFQODNYZGP-WLHGVMLRSA-N
• XLogP: 3.19
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	3.19
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 (E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The IUPAC name of (E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 67755572) is (E)-but-2-enedioic acid;2-propyl-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 (E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The canonical SMILES for (E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is CCCc1cc2c(s1)CCCN(CCCCN1CCN(c3ncccn3)CC1)C2=O.O=C(O)/C=C/C(=O)O.

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

The InChIKey is MJIGOFQODNYZGP-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H33N5OS.C4H4O4/c1-2-7-19-18-20-21(30-19)8-5-13-27(22(20)29)12-4-3-11-26-14-16-28(17-15-26)23-24-9-6-10-25-23;5-3(6)1-2-4(7)8/h6,9-10,18H,2-5,7-8,11-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

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

(E)-but-2-enedioic acid;2-propyl-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 543.69 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;2-propyl-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 67755572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).