ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C17H21N5O5S — CID 43993535

About ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993535) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993535
• Molecular Formula: C17H21N5O5S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.13
• IUPAC Name: ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3cn(C)nc3OC)c2C(N)=O)C1
• InChI: InChI=1S/C17H21N5O5S/c1-4-27-17(25)22-6-5-9-11(8-22)28-16(12(9)13(18)23)19-14(24)10-7-21(2)20-15(10)26-3/h7H,4-6,8H2,1-3H3,(H2,18,23)(H,19,24)
• InChIKey: IXXZXFZLOYBNOS-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993535) is ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cn(C)nc3OC)c2C(N)=O)C1.

What is the InChIKey of ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is IXXZXFZLOYBNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-4-27-17(25)22-6-5-9-11(8-22)28-16(12(9)13(18)23)19-14(24)10-7-21(2)20-15(10)26-3/h7H,4-6,8H2,1-3H3,(H2,18,23)(H,19,24).

What are the key properties of ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-carbamoyl-2-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).