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

C25H29ClN4O4S2 — CID 159309356

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

N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide (PubChem CID 159309356) has the molecular formula C25H29ClN4O4S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide
• PubChem CID: 159309356
• Molecular Formula: C25H29ClN4O4S2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)NCCc1cc2nccc(-c3cc(Cl)cc4c3OC(C(=O)N3CCNCC3)C4)c2s1
• InChI: InChI=1S/C25H29ClN4O4S2/c1-15(2)36(32,33)29-6-3-18-14-21-24(35-18)19(4-5-28-21)20-13-17(26)11-16-12-22(34-23(16)20)25(31)30-9-7-27-8-10-30/h4-5,11,13-15,22,27,29H,3,6-10,12H2,1-2H3
• InChIKey: LCIJXVNVOZMHHI-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide (CID 159309356) is N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide.

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

The canonical SMILES for N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCc1cc2nccc(-c3cc(Cl)cc4c3OC(C(=O)N3CCNCC3)C4)c2s1.

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

The InChIKey is LCIJXVNVOZMHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4S2/c1-15(2)36(32,33)29-6-3-18-14-21-24(35-18)19(4-5-28-21)20-13-17(26)11-16-12-22(34-23(16)20)25(31)30-9-7-27-8-10-30/h4-5,11,13-15,22,27,29H,3,6-10,12H2,1-2H3.

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

N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide has a molecular weight of 549.12 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]ethyl]propane-2-sulfonamide is sourced from PubChem (CID 159309356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).