6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C29H39N3O6S2 — CID 18909724

About 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18909724) has the molecular formula C29H39N3O6S2 and a molecular weight of 589.78 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 18909724
• Molecular Formula: C29H39N3O6S2
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.23
• IUPAC Name: 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OC(C)(C)C)C3)c1
• InChI: InChI=1S/C29H39N3O6S2/c1-7-9-13-23(33)30-18-11-10-12-19(16-18)39-21(8-2)25(34)31-26-24(27(35)37-6)20-14-15-32(17-22(20)40-26)28(36)38-29(3,4)5/h10-12,16,21H,7-9,13-15,17H2,1-6H3,(H,30,33)(H,31,34)
• InChIKey: XLFLPZYDAKRDJW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18909724) is 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OC(C)(C)C)C3)c1.

What is the InChIKey of 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is XLFLPZYDAKRDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6S2/c1-7-9-13-23(33)30-18-11-10-12-19(16-18)39-21(8-2)25(34)31-26-24(27(35)37-6)20-14-15-32(17-22(20)40-26)28(36)38-29(3,4)5/h10-12,16,21H,7-9,13-15,17H2,1-6H3,(H,30,33)(H,31,34).

What are the key properties of 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 589.78 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18909724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).