7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile

C26H24Cl2N4O3S2 — CID 69234485

About 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile

7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 69234485) has the molecular formula C26H24Cl2N4O3S2 and a molecular weight of 575.54 g/mol. Its IUPAC name is 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
• PubChem CID: 69234485
• Molecular Formula: C26H24Cl2N4O3S2
• Molecular Weight: 575.54 g/mol
• Exact Mass: 574.07
• IUPAC Name: 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCS(O)(O)CC5)cc4)sc23)c(Cl)cc1Cl
• InChI: InChI=1S/C26H24Cl2N4O3S2/c1-35-23-11-21(19(27)10-20(23)28)31-25-18(13-29)14-30-22-12-24(36-26(22)25)17-4-2-16(3-5-17)15-32-6-8-37(33,34)9-7-32/h2-5,10-12,14,33-34H,6-9,15H2,1H3,(H,30,31)
• InChIKey: PTSNUZDYWLGOIL-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 101.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?

The IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile (CID 69234485) is 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile.

What is the SMILES notation for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?

The canonical SMILES for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCS(O)(O)CC5)cc4)sc23)c(Cl)cc1Cl.

What is the InChIKey of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?

The InChIKey is PTSNUZDYWLGOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3S2/c1-35-23-11-21(19(27)10-20(23)28)31-25-18(13-29)14-30-22-12-24(36-26(22)25)17-4-2-16(3-5-17)15-32-6-8-37(33,34)9-7-32/h2-5,10-12,14,33-34H,6-9,15H2,1H3,(H,30,31).

What are the key properties of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?

7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 575.54 g/mol, XLogP of 7.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 69234485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).