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

C29H34N2O5S — CID 93167623

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

N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93167623) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 93167623
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C29H34N2O5S/c1-5-20(2)31(29(33)21-9-11-22(34-3)12-10-21)18-28(32)30-15-13-27-25(14-16-37-27)26(30)19-36-24-8-6-7-23(17-24)35-4/h6-12,14,16-17,20,26H,5,13,15,18-19H2,1-4H3/t20-,26-/m1/s1
• InChIKey: LAQXXOHXDYGNPL-FQRUVTKNSA-N
• XLogP: 5.21
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93167623) is N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccc(OC)cc1.

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

The InChIKey is LAQXXOHXDYGNPL-FQRUVTKNSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-5-20(2)31(29(33)21-9-11-22(34-3)12-10-21)18-28(32)30-15-13-27-25(14-16-37-27)26(30)19-36-24-8-6-7-23(17-24)35-4/h6-12,14,16-17,20,26H,5,13,15,18-19H2,1-4H3/t20-,26-/m1/s1.

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

N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 522.67 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93167623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).