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

C21H23FN2O5S — CID 175156633

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

methyl (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate (PubChem CID 175156633) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl (3R)-5-[(4-fluorophenyl)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-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate
• PubChem CID: 175156633
• Molecular Formula: C21H23FN2O5S
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.13
• IUPAC Name: methyl (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate
• SMILES: COC(=O)c1cn(Cc2ccc(F)cc2)c(=O)c2c1SC[C@@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H23FN2O5S/c1-21(2,3)29-20(27)23-15-11-30-17-14(19(26)28-4)10-24(18(25)16(15)17)9-12-5-7-13(22)8-6-12/h5-8,10,15H,9,11H2,1-4H3,(H,23,27)/t15-/m0/s1
• InChIKey: VCGAZMCZLJORCU-HNNXBMFYSA-N
• XLogP: 3.49
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(4-fluorophenyl)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-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate (CID 175156633) is methyl (3R)-5-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate is COC(=O)c1cn(Cc2ccc(F)cc2)c(=O)c2c1SC[C@@H]2NC(=O)OC(C)(C)C.

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

The InChIKey is VCGAZMCZLJORCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-21(2,3)29-20(27)23-15-11-30-17-14(19(26)28-4)10-24(18(25)16(15)17)9-12-5-7-13(22)8-6-12/h5-8,10,15H,9,11H2,1-4H3,(H,23,27)/t15-/m0/s1.

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

methyl (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 175156633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).