tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate

C25H25ClFN3O5S — CID 170118367

About tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate

tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate (PubChem CID 170118367) has the molecular formula C25H25ClFN3O5S and a molecular weight of 534.01 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate
• PubChem CID: 170118367
• Molecular Formula: C25H25ClFN3O5S
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.12
• IUPAC Name: tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate
• SMILES: COc1cc(F)ccc1-c1c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCC2=O)nc(Cl)c2ccsc12
• InChI: InChI=1S/C25H25ClFN3O5S/c1-25(2,3)35-24(33)30-9-7-17(31)16(12-30)28-23(32)20-19(14-6-5-13(27)11-18(14)34-4)21-15(8-10-36-21)22(26)29-20/h5-6,8,10-11,16H,7,9,12H2,1-4H3,(H,28,32)
• InChIKey: YJVQIIVHOULRJH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate (CID 170118367) is tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate is COc1cc(F)ccc1-c1c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCC2=O)nc(Cl)c2ccsc12.

What is the InChIKey of tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate?

The InChIKey is YJVQIIVHOULRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O5S/c1-25(2,3)35-24(33)30-9-7-17(31)16(12-30)28-23(32)20-19(14-6-5-13(27)11-18(14)34-4)21-15(8-10-36-21)22(26)29-20/h5-6,8,10-11,16H,7,9,12H2,1-4H3,(H,28,32).

What are the key properties of tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate?

tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate has a molecular weight of 534.01 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridine-6-carbonyl]amino]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 170118367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).