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

C21H26N2O5S2 — CID 41028758

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

methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41028758) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 41028758
• Molecular Formula: C21H26N2O5S2
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.13
• IUPAC Name: methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCCN1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)CC)c3)c2C(=O)OC)C1
• InChI: InChI=1S/C21H26N2O5S2/c1-4-10-23-11-9-16-17(13-23)29-20(18(16)21(25)28-3)22-19(24)14-7-6-8-15(12-14)30(26,27)5-2/h6-8,12H,4-5,9-11,13H2,1-3H3,(H,22,24)
• InChIKey: AOEBHJXQAQZUMR-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41028758) is methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCN1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)CC)c3)c2C(=O)OC)C1.

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

The InChIKey is AOEBHJXQAQZUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-4-10-23-11-9-16-17(13-23)29-20(18(16)21(25)28-3)22-19(24)14-7-6-8-15(12-14)30(26,27)5-2/h6-8,12H,4-5,9-11,13H2,1-3H3,(H,22,24).

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

methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-ethylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41028758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).