(5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one

C22H26N4O3S — CID 170506576

About (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one

(5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 170506576) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one
• PubChem CID: 170506576
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one
• SMILES: Nc1cccc(-c2cc3c(s2)CCOC32CCN(C(=O)C[C@@H]3CCC(=O)N3)CC2)n1
• InChI: InChI=1S/C22H26N4O3S/c23-19-3-1-2-16(25-19)18-13-15-17(30-18)6-11-29-22(15)7-9-26(10-8-22)21(28)12-14-4-5-20(27)24-14/h1-3,13-14H,4-12H2,(H2,23,25)(H,24,27)/t14-/m0/s1
• InChIKey: WBHVYYAKOUSCQN-AWEZNQCLSA-N
• XLogP: 2.45
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one (CID 170506576) is (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one is Nc1cccc(-c2cc3c(s2)CCOC32CCN(C(=O)C[C@@H]3CCC(=O)N3)CC2)n1.

What is the InChIKey of (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one?

The InChIKey is WBHVYYAKOUSCQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N4O3S/c23-19-3-1-2-16(25-19)18-13-15-17(30-18)6-11-29-22(15)7-9-26(10-8-22)21(28)12-14-4-5-20(27)24-14/h1-3,13-14H,4-12H2,(H2,23,25)(H,24,27)/t14-/m0/s1.

What are the key properties of (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one?

(5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 426.54 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 170506576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).