N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide

C26H30N2O4S — CID 93169171

About N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide

N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 93169171) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 93169171
• Molecular Formula: C26H30N2O4S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.19
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1ccco1
• InChI: InChI=1S/C26H30N2O4S/c1-4-19(3)28(26(30)23-6-5-14-31-23)16-25(29)27-13-11-24-21(12-15-33-24)22(27)17-32-20-9-7-18(2)8-10-20/h5-10,12,14-15,19,22H,4,11,13,16-17H2,1-3H3/t19-,22-/m0/s1
• InChIKey: OQJSPJHEQPZKBO-UGKGYDQZSA-N
• XLogP: 5.10
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide (CID 93169171) is N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1ccco1.

What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is OQJSPJHEQPZKBO-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-19(3)28(26(30)23-6-5-14-31-23)16-25(29)27-13-11-24-21(12-15-33-24)22(27)17-32-20-9-7-18(2)8-10-20/h5-10,12,14-15,19,22H,4,11,13,16-17H2,1-3H3/t19-,22-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide?

N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 93169171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).