tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid

C42H50N8O11S4 — CID 163484667

About tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid

tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid (PubChem CID 163484667) has the molecular formula C42H50N8O11S4 and a molecular weight of 971.17 g/mol. Its IUPAC name is tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid
• PubChem CID: 163484667
• Molecular Formula: C42H50N8O11S4
• Molecular Weight: 971.17 g/mol
• Exact Mass: 970.25
• IUPAC Name: tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1.CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)c2C#N)C1.NS(=O)(=O)c1ccc(CC(=O)O)cc1
• InChI: InChI=1S/C21H24N4O5S2.C13H17N3O2S.C8H9NO4S/c1-21(2,3)30-20(27)25-9-8-15-16(11-22)19(31-17(15)12-25)24-18(26)10-13-4-6-14(7-5-13)32(23,28)29;1-13(2,3)18-12(17)16-5-4-8-9(6-14)11(15)19-10(8)7-16;9-14(12,13)7-3-1-6(2-4-7)5-8(10)11/h4-7H,8-10,12H2,1-3H3,(H,24,26)(H2,23,28,29);4-5,7,15H2,1-3H3;1-4H,5H2,(H,10,11)(H2,9,12,13)
• InChIKey: CHOAMOGPSYLBFL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 319.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.17
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid?

The IUPAC name of tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid (CID 163484667) is tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid.

What is the SMILES notation for tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid?

The canonical SMILES for tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid is CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1.CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)c2C#N)C1.NS(=O)(=O)c1ccc(CC(=O)O)cc1.

What is the InChIKey of tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid?

The InChIKey is CHOAMOGPSYLBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2.C13H17N3O2S.C8H9NO4S/c1-21(2,3)30-20(27)25-9-8-15-16(11-22)19(31-17(15)12-25)24-18(26)10-13-4-6-14(7-5-13)32(23,28)29;1-13(2,3)18-12(17)16-5-4-8-9(6-14)11(15)19-10(8)7-16;9-14(12,13)7-3-1-6(2-4-7)5-8(10)11/h4-7H,8-10,12H2,1-3H3,(H,24,26)(H2,23,28,29);4-5,7,15H2,1-3H3;1-4H,5H2,(H,10,11)(H2,9,12,13).

What are the key properties of tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid?

tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid has a molecular weight of 971.17 g/mol, XLogP of 5.20, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid is sourced from PubChem (CID 163484667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).