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

C25H27ClN2O4S — CID 93166202

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 93166202) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)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-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 93166202
• Molecular Formula: C25H27ClN2O4S
• Molecular Weight: 487.02 g/mol
• Exact Mass: 486.14
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)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(Cl)cc1)C(=O)c1ccco1
• InChI: InChI=1S/C25H27ClN2O4S/c1-3-17(2)28(25(30)22-5-4-13-31-22)15-24(29)27-12-10-23-20(11-14-33-23)21(27)16-32-19-8-6-18(26)7-9-19/h4-9,11,13-14,17,21H,3,10,12,15-16H2,1-2H3/t17-,21+/m0/s1
• InChIKey: ZJOBYQYVGKBJHO-LAUBAEHRSA-N
• XLogP: 5.44
• 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	487.02
LogP ≤ 5	5.44
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-[(4S)-4-[(4-chlorophenoxy)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-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide (CID 93166202) is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)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-[(4S)-4-[(4-chlorophenoxy)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-[(4S)-4-[(4-chlorophenoxy)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(Cl)cc1)C(=O)c1ccco1.

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

The InChIKey is ZJOBYQYVGKBJHO-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-3-17(2)28(25(30)22-5-4-13-31-22)15-24(29)27-12-10-23-20(11-14-33-23)21(27)16-32-19-8-6-18(26)7-9-19/h4-9,11,13-14,17,21H,3,10,12,15-16H2,1-2H3/t17-,21+/m0/s1.

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 487.02 g/mol, XLogP of 5.44, 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-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 93166202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).