methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C37H32FN3O4S2 — CID 18910140

About methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18910140) has the molecular formula C37H32FN3O4S2 and a molecular weight of 665.81 g/mol. Its IUPAC name is methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18910140
• Molecular Formula: C37H32FN3O4S2
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.18
• IUPAC Name: methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C37H32FN3O4S2/c1-45-37(44)32-29-19-20-41(22-24-11-4-2-5-12-24)23-31(29)47-36(32)40-35(43)33(25-13-6-3-7-14-25)46-27-16-10-15-26(21-27)39-34(42)28-17-8-9-18-30(28)38/h2-18,21,33H,19-20,22-23H2,1H3,(H,39,42)(H,40,43)
• InChIKey: TWEGFGAKNJJUMN-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18910140) is methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is TWEGFGAKNJJUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN3O4S2/c1-45-37(44)32-29-19-20-41(22-24-11-4-2-5-12-24)23-31(29)47-36(32)40-35(43)33(25-13-6-3-7-14-25)46-27-16-10-15-26(21-27)39-34(42)28-17-8-9-18-30(28)38/h2-18,21,33H,19-20,22-23H2,1H3,(H,39,42)(H,40,43).

What are the key properties of methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 665.81 g/mol, XLogP of 7.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18910140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).