N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

C30H34N2O5S — CID 98424080

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

N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 98424080) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
• PubChem CID: 98424080
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
• SMILES: COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H]2CCCO2)C(=O)Cc2ccccc2)c1
• InChI: InChI=1S/C30H34N2O5S/c1-35-23-9-5-10-24(18-23)37-21-27-26-13-16-38-28(26)12-14-32(27)30(34)20-31(19-25-11-6-15-36-25)29(33)17-22-7-3-2-4-8-22/h2-5,7-10,13,16,18,25,27H,6,11-12,14-15,17,19-21H2,1H3/t25-,27+/m0/s1
• InChIKey: RJLFHJBEOKYNFQ-AHKZPQOWSA-N
• XLogP: 4.51
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 98424080) is N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H]2CCCO2)C(=O)Cc2ccccc2)c1.

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

The InChIKey is RJLFHJBEOKYNFQ-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-35-23-9-5-10-24(18-23)37-21-27-26-13-16-38-28(26)12-14-32(27)30(34)20-31(19-25-11-6-15-36-25)29(33)17-22-7-3-2-4-8-22/h2-5,7-10,13,16,18,25,27H,6,11-12,14-15,17,19-21H2,1H3/t25-,27+/m0/s1.

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

N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 534.68 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 98424080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).