1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione

C24H22ClN5O4S — CID 157492824

About 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione

1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione (PubChem CID 157492824) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione
• PubChem CID: 157492824
• Molecular Formula: C24H22ClN5O4S
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.11
• IUPAC Name: 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione
• SMILES: O=C1CN(Cc2cc3nccc(-c4cc(Cl)cc5c4O[C@@H](C(=O)N4CCNCC4)C5)c3s2)C(=O)N1
• InChI: InChI=1S/C24H22ClN5O4S/c25-14-7-13-8-19(23(32)29-5-3-26-4-6-29)34-21(13)17(9-14)16-1-2-27-18-10-15(35-22(16)18)11-30-12-20(31)28-24(30)33/h1-2,7,9-10,19,26H,3-6,8,11-12H2,(H,28,31,33)/t19-/m1/s1
• InChIKey: BXMFIRSHEMCMBU-LJQANCHMSA-N
• XLogP: 2.40
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione (CID 157492824) is 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione is O=C1CN(Cc2cc3nccc(-c4cc(Cl)cc5c4O[C@@H](C(=O)N4CCNCC4)C5)c3s2)C(=O)N1.

What is the InChIKey of 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione?

The InChIKey is BXMFIRSHEMCMBU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/c25-14-7-13-8-19(23(32)29-5-3-26-4-6-29)34-21(13)17(9-14)16-1-2-27-18-10-15(35-22(16)18)11-30-12-20(31)28-24(30)33/h1-2,7,9-10,19,26H,3-6,8,11-12H2,(H,28,31,33)/t19-/m1/s1.

What are the key properties of 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione?

1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 511.99 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 157492824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).