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

C20H22N2O6S2 — CID 18577040

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

methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18577040) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18577040
• Molecular Formula: C20H22N2O6S2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.09
• IUPAC Name: methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)c1
• InChI: InChI=1S/C20H22N2O6S2/c1-4-30(26,27)14-7-5-6-13(10-14)18(24)21-19-17(20(25)28-3)15-8-9-22(12(2)23)11-16(15)29-19/h5-7,10H,4,8-9,11H2,1-3H3,(H,21,24)
• InChIKey: ICPCYTPKLRFTOX-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18577040) is methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)c1.

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

The InChIKey is ICPCYTPKLRFTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-4-30(26,27)14-7-5-6-13(10-14)18(24)21-19-17(20(25)28-3)15-8-9-22(12(2)23)11-16(15)29-19/h5-7,10H,4,8-9,11H2,1-3H3,(H,21,24).

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

methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-acetyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18577040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).