(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one

C29H24ClN3O6S — CID 11994783

About (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one

(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994783) has the molecular formula C29H24ClN3O6S and a molecular weight of 578.05 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 11994783
• Molecular Formula: C29H24ClN3O6S
• Molecular Weight: 578.05 g/mol
• Exact Mass: 577.11
• IUPAC Name: (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one
• SMILES: O=C(O)/C=C\C(=O)O.O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2oc(CN3CCCC3)cc2c1
• InChI: InChI=1S/C25H20ClN3O2S.C4H4O4/c26-18-5-3-16(4-6-18)23-13-21-24(32-23)25(30)29(15-27-21)19-7-8-22-17(11-19)12-20(31-22)14-28-9-1-2-10-28;5-3(6)1-2-4(7)8/h3-8,11-13,15H,1-2,9-10,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: BWHPQXDOVNKPQJ-BTJKTKAUSA-N
• XLogP: 5.82
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994783) is (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one is O=C(O)/C=C\C(=O)O.O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2oc(CN3CCCC3)cc2c1.

What is the InChIKey of (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one?

The InChIKey is BWHPQXDOVNKPQJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H20ClN3O2S.C4H4O4/c26-18-5-3-16(4-6-18)23-13-21-24(32-23)25(30)29(15-27-21)19-7-8-22-17(11-19)12-20(31-22)14-28-9-1-2-10-28;5-3(6)1-2-4(7)8/h3-8,11-13,15H,1-2,9-10,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one?

(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 578.05 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).