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

C26H24ClN5O4S — CID 158675260

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

3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 158675260) has the molecular formula C26H24ClN5O4S and a molecular weight of 538.03 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 158675260
• Molecular Formula: C26H24ClN5O4S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.12
• IUPAC Name: 3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• SMILES: Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5c4OC(C(=O)N4CCNCC4)C5)c3s2)c1=O
• InChI: InChI=1S/C26H24ClN5O4S/c1-30-7-3-22(33)32(26(30)35)14-17-13-20-24(37-17)18(2-4-29-20)19-12-16(27)10-15-11-21(36-23(15)19)25(34)31-8-5-28-6-9-31/h2-4,7,10,12-13,21,28H,5-6,8-9,11,14H2,1H3
• InChIKey: IEKWRFCVHJUIFZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 158675260) is 3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5c4OC(C(=O)N4CCNCC4)C5)c3s2)c1=O.

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

The InChIKey is IEKWRFCVHJUIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4S/c1-30-7-3-22(33)32(26(30)35)14-17-13-20-24(37-17)18(2-4-29-20)19-12-16(27)10-15-11-21(36-23(15)19)25(34)31-8-5-28-6-9-31/h2-4,7,10,12-13,21,28H,5-6,8-9,11,14H2,1H3.

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

3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 538.03 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 158675260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).