tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid

C40H32N4O4S4 — CID 158038513

About tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid

tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid (PubChem CID 158038513) has the molecular formula C40H32N4O4S4 and a molecular weight of 760.99 g/mol. Its IUPAC name is tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid
• PubChem CID: 158038513
• Molecular Formula: C40H32N4O4S4
• Molecular Weight: 760.99 g/mol
• Exact Mass: 760.13
• IUPAC Name: tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1cc2c(Nc3ccc(-c4ccsc4)cc3)cncc2s1.O=C(O)c1cc2c(Nc3ccc(-c4ccsc4)cc3)cncc2s1
• InChI: InChI=1S/C22H20N2O2S2.C18H12N2O2S2/c1-22(2,3)26-21(25)19-10-17-18(11-23-12-20(17)28-19)24-16-6-4-14(5-7-16)15-8-9-27-13-15;21-18(22)16-7-14-15(8-19-9-17(14)24-16)20-13-3-1-11(2-4-13)12-5-6-23-10-12/h4-13,24H,1-3H3;1-10,20H,(H,21,22)
• InChIKey: FIBHRHQOMRQKJZ-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.99
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid?

The IUPAC name of tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid (CID 158038513) is tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid.

What is the SMILES notation for tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid?

The canonical SMILES for tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)c1cc2c(Nc3ccc(-c4ccsc4)cc3)cncc2s1.O=C(O)c1cc2c(Nc3ccc(-c4ccsc4)cc3)cncc2s1.

What is the InChIKey of tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid?

The InChIKey is FIBHRHQOMRQKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2.C18H12N2O2S2/c1-22(2,3)26-21(25)19-10-17-18(11-23-12-20(17)28-19)24-16-6-4-14(5-7-16)15-8-9-27-13-15;21-18(22)16-7-14-15(8-19-9-17(14)24-16)20-13-3-1-11(2-4-13)12-5-6-23-10-12/h4-13,24H,1-3H3;1-10,20H,(H,21,22).

What are the key properties of tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid?

tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 760.99 g/mol, XLogP of 12.19, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylate;4-(4-thiophen-3-ylanilino)thieno[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 158038513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).