methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate

C26H27N3O5S2 — CID 167297911

About methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate

methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate (PubChem CID 167297911) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
• PubChem CID: 167297911
• Molecular Formula: C26H27N3O5S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.14
• IUPAC Name: methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(CN2CCc3c(sc(NC(=O)CC4=CCC(S(C)(=O)=O)C=C4)c3C#N)C2)c1
• InChI: InChI=1S/C26H27N3O5S2/c1-34-26(31)19-5-3-4-18(12-19)15-29-11-10-21-22(14-27)25(35-23(21)16-29)28-24(30)13-17-6-8-20(9-7-17)36(2,32)33/h3-8,12,20H,9-11,13,15-16H2,1-2H3,(H,28,30)
• InChIKey: FZEFNLRXCNAZSC-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate (CID 167297911) is methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate?

The canonical SMILES for methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCc3c(sc(NC(=O)CC4=CCC(S(C)(=O)=O)C=C4)c3C#N)C2)c1.

What is the InChIKey of methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate?

The InChIKey is FZEFNLRXCNAZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-34-26(31)19-5-3-4-18(12-19)15-29-11-10-21-22(14-27)25(35-23(21)16-29)28-24(30)13-17-6-8-20(9-7-17)36(2,32)33/h3-8,12,20H,9-11,13,15-16H2,1-2H3,(H,28,30).

What are the key properties of methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate?

methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate has a molecular weight of 525.65 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate is sourced from PubChem (CID 167297911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).