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

C33H29Cl2N5O2S — CID 10326667

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

7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 10326667) has the molecular formula C33H29Cl2N5O2S and a molecular weight of 630.60 g/mol. Its IUPAC name is 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
• PubChem CID: 10326667
• Molecular Formula: C33H29Cl2N5O2S
• Molecular Weight: 630.60 g/mol
• Exact Mass: 629.14
• IUPAC Name: 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(c6ccccc6OC)CC5)cc4)sc23)c(Cl)cc1Cl
• InChI: InChI=1S/C33H29Cl2N5O2S/c1-41-29-6-4-3-5-28(29)40-13-11-39(12-14-40)20-21-7-9-22(10-8-21)31-17-27-33(43-31)32(23(18-36)19-37-27)38-26-16-30(42-2)25(35)15-24(26)34/h3-10,15-17,19H,11-14,20H2,1-2H3,(H,37,38)
• InChIKey: LQHDGROAZDURDW-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 73.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile (CID 10326667) is 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile.

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

The canonical SMILES for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(c6ccccc6OC)CC5)cc4)sc23)c(Cl)cc1Cl.

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

The InChIKey is LQHDGROAZDURDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N5O2S/c1-41-29-6-4-3-5-28(29)40-13-11-39(12-14-40)20-21-7-9-22(10-8-21)31-17-27-33(43-31)32(23(18-36)19-37-27)38-26-16-30(42-2)25(35)15-24(26)34/h3-10,15-17,19H,11-14,20H2,1-2H3,(H,37,38).

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

7-(2,4-dichloro-5-methoxyanilino)-2-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 630.60 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 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-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 10326667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).