diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C20H22ClN3O5S — CID 2816643

About diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 2816643) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 2816643
• Molecular Formula: C20H22ClN3O5S
• Molecular Weight: 451.93 g/mol
• Exact Mass: 451.10
• IUPAC Name: diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCN(C(=O)OCC)C2
• InChI: InChI=1S/C20H22ClN3O5S/c1-3-28-18(25)16-14-8-9-24(20(27)29-4-2)11-15(14)30-17(16)23-19(26)22-13-7-5-6-12(21)10-13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,22,23,26)
• InChIKey: KYDMDGWBGRXHBP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.93
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 2816643) is diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCN(C(=O)OCC)C2.

What is the InChIKey of diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is KYDMDGWBGRXHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-3-28-18(25)16-14-8-9-24(20(27)29-4-2)11-15(14)30-17(16)23-19(26)22-13-7-5-6-12(21)10-13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,22,23,26).

What are the key properties of diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 451.93 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 2816643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).