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

C18H17Cl2N3O4S — CID 3540276

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

ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3540276) has the molecular formula C18H17Cl2N3O4S and a molecular weight of 442.32 g/mol. Its IUPAC name is ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 3540276
• Molecular Formula: C18H17Cl2N3O4S
• Molecular Weight: 442.32 g/mol
• Exact Mass: 441.03
• IUPAC Name: ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(Cl)cc(Cl)c3)c2C(N)=O)C1
• InChI: InChI=1S/C18H17Cl2N3O4S/c1-2-27-18(26)23-4-3-12-13(8-23)28-17(14(12)15(21)24)22-16(25)9-5-10(19)7-11(20)6-9/h5-7H,2-4,8H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: ATAIIGXPGWMVRR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.32
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3540276) is ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(Cl)cc(Cl)c3)c2C(N)=O)C1.

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

The InChIKey is ATAIIGXPGWMVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S/c1-2-27-18(26)23-4-3-12-13(8-23)28-17(14(12)15(21)24)22-16(25)9-5-10(19)7-11(20)6-9/h5-7H,2-4,8H2,1H3,(H2,21,24)(H,22,25).

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

ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 442.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-carbamoyl-2-[(3,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3540276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).