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

C31H41N3O6S2 — CID 18911771

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

6-O-tert-butyl 3-O-ethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18911771) has the molecular formula C31H41N3O6S2 and a molecular weight of 615.82 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-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-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 18911771
• Molecular Formula: C31H41N3O6S2
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.24
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)C3CCCCC3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C31H41N3O6S2/c1-6-39-29(37)25-23-15-16-34(30(38)40-31(3,4)5)18-24(23)42-28(25)33-26(35)19(2)41-22-14-10-13-21(17-22)32-27(36)20-11-8-7-9-12-20/h10,13-14,17,19-20H,6-9,11-12,15-16,18H2,1-5H3,(H,32,36)(H,33,35)
• InChIKey: VZHVALFRDMJOTB-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	6.86
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-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-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-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18911771) is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-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-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-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-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)C3CCCCC3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is VZHVALFRDMJOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O6S2/c1-6-39-29(37)25-23-15-16-34(30(38)40-31(3,4)5)18-24(23)42-28(25)33-26(35)19(2)41-22-14-10-13-21(17-22)32-27(36)20-11-8-7-9-12-20/h10,13-14,17,19-20H,6-9,11-12,15-16,18H2,1-5H3,(H,32,36)(H,33,35).

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

6-O-tert-butyl 3-O-ethyl 2-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 615.82 g/mol, XLogP of 6.86, 8 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-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18911771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).