N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide

C24H25ClN4O3S — CID 161003602

About N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide

N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide (PubChem CID 161003602) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide
• PubChem CID: 161003602
• Molecular Formula: C24H25ClN4O3S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.13
• IUPAC Name: N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide
• SMILES: CC(=O)NC(C)c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
• InChI: InChI=1S/C24H25ClN4O3S/c1-13(28-14(2)30)21-12-19-23(33-21)17(3-4-27-19)18-11-16(25)9-15-10-20(32-22(15)18)24(31)29-7-5-26-6-8-29/h3-4,9,11-13,20,26H,5-8,10H2,1-2H3,(H,28,30)/t13?,20-/m1/s1
• InChIKey: TWFCNHGVOBGDQD-LCNBYPMKSA-N
• XLogP: 3.55
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide (CID 161003602) is N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide.

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

The canonical SMILES for N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide is CC(=O)NC(C)c1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1.

What is the InChIKey of N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide?

The InChIKey is TWFCNHGVOBGDQD-LCNBYPMKSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-13(28-14(2)30)21-12-19-23(33-21)17(3-4-27-19)18-11-16(25)9-15-10-20(32-22(15)18)24(31)29-7-5-26-6-8-29/h3-4,9,11-13,20,26H,5-8,10H2,1-2H3,(H,28,30)/t13?,20-/m1/s1.

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

N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide has a molecular weight of 485.01 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]acetamide is sourced from PubChem (CID 161003602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).