ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H23Cl2N3O3S — CID 17079029

About ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 17079029) has the molecular formula C24H23Cl2N3O3S and a molecular weight of 504.44 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 17079029
• Molecular Formula: C24H23Cl2N3O3S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.08
• IUPAC Name: ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C24H23Cl2N3O3S/c1-2-32-23(30)21-17-10-11-29(13-15-6-4-3-5-7-15)14-20(17)33-22(21)28-24(31)27-16-8-9-18(25)19(26)12-16/h3-9,12H,2,10-11,13-14H2,1H3,(H2,27,28,31)
• InChIKey: YNUKUYAJXDGAKL-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 17079029) is ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is YNUKUYAJXDGAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3S/c1-2-32-23(30)21-17-10-11-29(13-15-6-4-3-5-7-15)14-20(17)33-22(21)28-24(31)27-16-8-9-18(25)19(26)12-16/h3-9,12H,2,10-11,13-14H2,1H3,(H2,27,28,31).

What are the key properties of ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 504.44 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 17079029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).