methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate

C22H26N2O6S — CID 175156756

About methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate

methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate (PubChem CID 175156756) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate
• PubChem CID: 175156756
• Molecular Formula: C22H26N2O6S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.15
• IUPAC Name: methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate
• SMILES: COC(=O)c1cn(Cc2ccc(OC)cc2)c(=O)c2c1SC[C@@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H26N2O6S/c1-22(2,3)30-21(27)23-16-12-31-18-15(20(26)29-5)11-24(19(25)17(16)18)10-13-6-8-14(28-4)9-7-13/h6-9,11,16H,10,12H2,1-5H3,(H,23,27)/t16-/m0/s1
• InChIKey: HUXXJWFXBQPECY-INIZCTEOSA-N
• XLogP: 3.36
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate?

The IUPAC name of methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate (CID 175156756) is methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate.

What is the SMILES notation for methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate?

The canonical SMILES for methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate is COC(=O)c1cn(Cc2ccc(OC)cc2)c(=O)c2c1SC[C@@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate?

The InChIKey is HUXXJWFXBQPECY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-22(2,3)30-21(27)23-16-12-31-18-15(20(26)29-5)11-24(19(25)17(16)18)10-13-6-8-14(28-4)9-7-13/h6-9,11,16H,10,12H2,1-5H3,(H,23,27)/t16-/m0/s1.

What are the key properties of methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate?

methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 175156756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).