methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C27H30N2O3S — CID 43950029

About methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 43950029) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 43950029
• Molecular Formula: C27H30N2O3S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.20
• IUPAC Name: methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCCN1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C(=O)OC)C1
• InChI: InChI=1S/C27H30N2O3S/c1-3-15-29-16-14-21-23(18-29)33-26(25(21)27(31)32-2)28-24(30)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,22H,3,14-18H2,1-2H3,(H,28,30)
• InChIKey: CDCHAWBJNRYDNK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 43950029) is methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCN1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C(=O)OC)C1.

What is the InChIKey of methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is CDCHAWBJNRYDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-3-15-29-16-14-21-23(18-29)33-26(25(21)27(31)32-2)28-24(30)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,22H,3,14-18H2,1-2H3,(H,28,30).

What are the key properties of methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 462.62 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3,3-diphenylpropanoylamino)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 43950029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).