ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H31N3O5S2 — CID 40855253

About ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 40855253) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 40855253
• Molecular Formula: C24H31N3O5S2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.17
• IUPAC Name: ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCN(C)C2
• InChI: InChI=1S/C24H31N3O5S2/c1-4-32-24(29)21-19-12-14-26(3)15-20(19)33-23(21)25-22(28)17-8-10-18(11-9-17)34(30,31)27-13-6-5-7-16(27)2/h8-11,16H,4-7,12-15H2,1-3H3,(H,25,28)/t16-/m1/s1
• InChIKey: SYFPWBKJRVWVBC-MRXNPFEDSA-N
• XLogP: 3.73
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 40855253) is ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCN(C)C2.

What is the InChIKey of ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is SYFPWBKJRVWVBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-4-32-24(29)21-19-12-14-26(3)15-20(19)33-23(21)25-22(28)17-8-10-18(11-9-17)34(30,31)27-13-6-5-7-16(27)2/h8-11,16H,4-7,12-15H2,1-3H3,(H,25,28)/t16-/m1/s1.

What are the key properties of ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 40855253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).