(E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C24H31N5O5S2 — CID 67755371

About (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

(E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 67755371) has the molecular formula C24H31N5O5S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
• PubChem CID: 67755371
• Molecular Formula: C24H31N5O5S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.18
• IUPAC Name: (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
• SMILES: Cc1cc2c(s1)SCCN(CCCCN1CCN(c3ncccn3)CC1)C2=O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C20H27N5OS2.C4H4O4/c1-16-15-17-18(26)24(13-14-27-19(17)28-16)8-3-2-7-23-9-11-25(12-10-23)20-21-5-4-6-22-20;5-3(6)1-2-4(7)8/h4-6,15H,2-3,7-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: KAJVTAGJAWYGLW-WLHGVMLRSA-N
• XLogP: 2.71
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?

The IUPAC name of (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 67755371) is (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

What is the SMILES notation for (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?

The canonical SMILES for (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is Cc1cc2c(s1)SCCN(CCCCN1CCN(c3ncccn3)CC1)C2=O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?

The InChIKey is KAJVTAGJAWYGLW-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H27N5OS2.C4H4O4/c1-16-15-17-18(26)24(13-14-27-19(17)28-16)8-3-2-7-23-9-11-25(12-10-23)20-21-5-4-6-22-20;5-3(6)1-2-4(7)8/h4-6,15H,2-3,7-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?

(E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 533.68 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 67755371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).