6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C34H41N3O6S2 — CID 18909758

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

6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18909758) has the molecular formula C34H41N3O6S2 and a molecular weight of 651.85 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 18909758
• Molecular Formula: C34H41N3O6S2
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.24
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(=O)OC(C)(C)C)C3)c2ccccc2)c1
• InChI: InChI=1S/C34H41N3O6S2/c1-6-8-17-27(38)35-23-15-12-16-24(20-23)44-29(22-13-10-9-11-14-22)30(39)36-31-28(32(40)42-7-2)25-18-19-37(21-26(25)45-31)33(41)43-34(3,4)5/h9-16,20,29H,6-8,17-19,21H2,1-5H3,(H,35,38)(H,36,39)
• InChIKey: VENSTTYILJZBHM-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	7.82
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-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18909758) is 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

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

The canonical SMILES for 6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCCCC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(=O)OC(C)(C)C)C3)c2ccccc2)c1.

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

The InChIKey is VENSTTYILJZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O6S2/c1-6-8-17-27(38)35-23-15-12-16-24(20-23)44-29(22-13-10-9-11-14-22)30(39)36-31-28(32(40)42-7-2)25-18-19-37(21-26(25)45-31)33(41)43-34(3,4)5/h9-16,20,29H,6-8,17-19,21H2,1-5H3,(H,35,38)(H,36,39).

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

6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 651.85 g/mol, XLogP of 7.82, 11 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-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18909758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).