methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H21N3O5S — CID 41018127

About methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 41018127) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 41018127
• Molecular Formula: C23H21N3O5S
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.12
• IUPAC Name: methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)c3cccc(Oc4ccccc4)c3)c2C(N)=O)C1
• InChI: InChI=1S/C23H21N3O5S/c1-30-23(29)26-11-10-17-18(13-26)32-22(19(17)20(24)27)25-21(28)14-6-5-9-16(12-14)31-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H2,24,27)(H,25,28)
• InChIKey: ONUAJDZBIJHLDX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 41018127) is methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3cccc(Oc4ccccc4)c3)c2C(N)=O)C1.

What is the InChIKey of methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ONUAJDZBIJHLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-30-23(29)26-11-10-17-18(13-26)32-22(19(17)20(24)27)25-21(28)14-6-5-9-16(12-14)31-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H2,24,27)(H,25,28).

What are the key properties of methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-carbamoyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 41018127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).