ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C27H37N3O6S2 — CID 93472601

About ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 93472601) has the molecular formula C27H37N3O6S2 and a molecular weight of 563.74 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 93472601
• Molecular Formula: C27H37N3O6S2
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.21
• IUPAC Name: ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)sc2c1CC(C)(C)NC2(C)C
• InChI: InChI=1S/C27H37N3O6S2/c1-7-35-25(32)21-20-15-26(2,3)29-27(4,5)22(20)37-24(21)28-23(31)17-10-12-19(13-11-17)38(33,34)30(6)16-18-9-8-14-36-18/h10-13,18,29H,7-9,14-16H2,1-6H3,(H,28,31)/t18-/m1/s1
• InChIKey: QQRBPDUMQBARQN-GOSISDBHSA-N
• XLogP: 4.14
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 93472601) is ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)sc2c1CC(C)(C)NC2(C)C.

What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is QQRBPDUMQBARQN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H37N3O6S2/c1-7-35-25(32)21-20-15-26(2,3)29-27(4,5)22(20)37-24(21)28-23(31)17-10-12-19(13-11-17)38(33,34)30(6)16-18-9-8-14-36-18/h10-13,18,29H,7-9,14-16H2,1-6H3,(H,28,31)/t18-/m1/s1.

What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 563.74 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 93472601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).