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

C34H40N4O6S3 — CID 19317955

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

6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 19317955) has the molecular formula C34H40N4O6S3 and a molecular weight of 696.92 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]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-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 19317955
• Molecular Formula: C34H40N4O6S3
• Molecular Weight: 696.92 g/mol
• Exact Mass: 696.21
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C34H40N4O6S3/c1-7-26(46-24-11-9-10-23(18-24)36-32(45)35-22-14-12-21(13-15-22)20(3)39)29(40)37-30-28(31(41)43-8-2)25-16-17-38(19-27(25)47-30)33(42)44-34(4,5)6/h9-15,18,26H,7-8,16-17,19H2,1-6H3,(H,37,40)(H2,35,36,45)
• InChIKey: VTCBAPSGLUFEHM-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.92
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]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-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 19317955) is 6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]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-[(4-acetylphenyl)carbamothioylamino]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-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is VTCBAPSGLUFEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6S3/c1-7-26(46-24-11-9-10-23(18-24)36-32(45)35-22-14-12-21(13-15-22)20(3)39)29(40)37-30-28(31(41)43-8-2)25-16-17-38(19-27(25)47-30)33(42)44-34(4,5)6/h9-15,18,26H,7-8,16-17,19H2,1-6H3,(H,37,40)(H2,35,36,45).

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

6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 696.92 g/mol, XLogP of 7.74, 10 rotatable bonds, 3 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-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 19317955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).