[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

C35H37Cl2N3O6S — CID 118135634

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 118135634) has the molecular formula C35H37Cl2N3O6S and a molecular weight of 698.67 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 118135634
• Molecular Formula: C35H37Cl2N3O6S
• Molecular Weight: 698.67 g/mol
• Exact Mass: 697.18
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C35H37Cl2N3O6S/c1-40-15-7-10-24(21-40)45-35(42)33(22-8-5-4-6-9-22)39-18-25-12-14-32(47-25)34(41)46-30(17-26-27(36)19-38-20-28(26)37)23-11-13-29(43-2)31(16-23)44-3/h4-6,8-9,11-14,16,19-20,24,30,33,39H,7,10,15,17-18,21H2,1-3H3/t24-,30+,33?/m1/s1
• InChIKey: RCDXWQYOKBVQAJ-AHEJXYGLSA-N
• XLogP: 7.08
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.67
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 118135634) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)s2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is RCDXWQYOKBVQAJ-AHEJXYGLSA-N. The full InChI is InChI=1S/C35H37Cl2N3O6S/c1-40-15-7-10-24(21-40)45-35(42)33(22-8-5-4-6-9-22)39-18-25-12-14-32(47-25)34(41)46-30(17-26-27(36)19-38-20-28(26)37)23-11-13-29(43-2)31(16-23)44-3/h4-6,8-9,11-14,16,19-20,24,30,33,39H,7,10,15,17-18,21H2,1-3H3/t24-,30+,33?/m1/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 698.67 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(3R)-1-methylpiperidin-3-yl]oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).