[5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C25H29ClN4O4S2 — CID 166784915

About [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 166784915) has the molecular formula C25H29ClN4O4S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 166784915
• Molecular Formula: C25H29ClN4O4S2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.13
• IUPAC Name: [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• SMILES: O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(CN5CCCCS5(O)O)sc34)c2O1)N1CCNCC1
• InChI: InChI=1S/C25H29ClN4O4S2/c26-17-11-16-12-22(25(31)29-8-5-27-6-9-29)34-23(16)20(13-17)19-3-4-28-21-14-18(35-24(19)21)15-30-7-1-2-10-36(30,32)33/h3-4,11,13-14,22,27,32-33H,1-2,5-10,12,15H2
• InChIKey: LECJSEANNGULJM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The IUPAC name of [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 166784915) is [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(CN5CCCCS5(O)O)sc34)c2O1)N1CCNCC1.

What is the InChIKey of [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The InChIKey is LECJSEANNGULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4S2/c26-17-11-16-12-22(25(31)29-8-5-27-6-9-29)34-23(16)20(13-17)19-3-4-28-21-14-18(35-24(19)21)15-30-7-1-2-10-36(30,32)33/h3-4,11,13-14,22,27,32-33H,1-2,5-10,12,15H2.

What are the key properties of [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

[5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 549.12 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-7-[2-[(1,1-dihydroxythiazinan-2-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 166784915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).