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]thiophene-2-carboxamide

C27H30N2O5S2 — CID 93167774

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]thiophene-2-carboxamide

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]thiophene-2-carboxamide (PubChem CID 93167774) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 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]thiophene-2-carboxamide.

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]thiophene-2-carboxamide
• PubChem CID: 93167774
• Molecular Formula: C27H30N2O5S2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.16
• 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]thiophene-2-carboxamide
• SMILES: COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H]2CCCO2)C(=O)c2cccs2)c1
• InChI: InChI=1S/C27H30N2O5S2/c1-32-19-5-2-6-20(15-19)34-18-23-22-10-14-36-24(22)9-11-29(23)26(30)17-28(16-21-7-3-12-33-21)27(31)25-8-4-13-35-25/h2,4-6,8,10,13-15,21,23H,3,7,9,11-12,16-18H2,1H3/t21-,23+/m0/s1
• InChIKey: DJAHDACHWDATIJ-JTHBVZDNSA-N
• XLogP: 4.64
• TPSA: 68.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]thiophene-2-carboxamide?

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]thiophene-2-carboxamide (CID 93167774) 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]thiophene-2-carboxamide.

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]thiophene-2-carboxamide?

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]thiophene-2-carboxamide is COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H]2CCCO2)C(=O)c2cccs2)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]thiophene-2-carboxamide?

The InChIKey is DJAHDACHWDATIJ-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-32-19-5-2-6-20(15-19)34-18-23-22-10-14-36-24(22)9-11-29(23)26(30)17-28(16-21-7-3-12-33-21)27(31)25-8-4-13-35-25/h2,4-6,8,10,13-15,21,23H,3,7,9,11-12,16-18H2,1H3/t21-,23+/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]thiophene-2-carboxamide?

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]thiophene-2-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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]thiophene-2-carboxamide is sourced from PubChem (CID 93167774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).