[4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate

C26H33N3O3S — CID 167622184

About [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate

[4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate (PubChem CID 167622184) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate
• PubChem CID: 167622184
• Molecular Formula: C26H33N3O3S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.22
• IUPAC Name: [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate
• SMILES: CCC(C)(CC)C(=O)OCc1ccc([C@@H](CN(C)C)C(=O)Nc2cc3ccncc3s2)cc1
• InChI: InChI=1S/C26H33N3O3S/c1-6-26(3,7-2)25(31)32-17-18-8-10-19(11-9-18)21(16-29(4)5)24(30)28-23-14-20-12-13-27-15-22(20)33-23/h8-15,21H,6-7,16-17H2,1-5H3,(H,28,30)/t21-/m1/s1
• InChIKey: MPEIOKVGYSLGAJ-OAQYLSRUSA-N
• XLogP: 5.45
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate?

The IUPAC name of [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate (CID 167622184) is [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate.

What is the SMILES notation for [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate?

The canonical SMILES for [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)OCc1ccc([C@@H](CN(C)C)C(=O)Nc2cc3ccncc3s2)cc1.

What is the InChIKey of [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate?

The InChIKey is MPEIOKVGYSLGAJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-6-26(3,7-2)25(31)32-17-18-8-10-19(11-9-18)21(16-29(4)5)24(30)28-23-14-20-12-13-27-15-22(20)33-23/h8-15,21H,6-7,16-17H2,1-5H3,(H,28,30)/t21-/m1/s1.

What are the key properties of [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate?

[4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate has a molecular weight of 467.64 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-(dimethylamino)-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 167622184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).