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

C30H35N3O7S2 — CID 18910385

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

6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18910385) has the molecular formula C30H35N3O7S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-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-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 18910385
• Molecular Formula: C30H35N3O7S2
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.19
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccco3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C30H35N3O7S2/c1-6-22(41-19-11-8-10-18(16-19)31-25(34)21-12-9-15-39-21)26(35)32-27-24(28(36)38-7-2)20-13-14-33(17-23(20)42-27)29(37)40-30(3,4)5/h8-12,15-16,22H,6-7,13-14,17H2,1-5H3,(H,31,34)(H,32,35)
• InChIKey: SPGDOJHVVMROFV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-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-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18910385) is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)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-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-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-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccco3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is SPGDOJHVVMROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S2/c1-6-22(41-19-11-8-10-18(16-19)31-25(34)21-12-9-15-39-21)26(35)32-27-24(28(36)38-7-2)20-13-14-33(17-23(20)42-27)29(37)40-30(3,4)5/h8-12,15-16,22H,6-7,13-14,17H2,1-5H3,(H,31,34)(H,32,35).

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

6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 613.76 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18910385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).