tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C62H64F6N8O11S2 — CID 160930071

About tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160930071) has the molecular formula C62H64F6N8O11S2 and a molecular weight of 1275.36 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160930071
• Molecular Formula: C62H64F6N8O11S2
• Molecular Weight: 1275.36 g/mol
• Exact Mass: 1274.40
• IUPAC Name: tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3c(Nc4ccc(-c5ccccc5)cc4)cncc3s2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
• InChI: InChI=1S/C29H30N4O3S.C20H14N2O2S.C9H18N2O2.2C2HF3O2/c1-29(2,3)36-28(35)33-15-13-32(14-16-33)27(34)25-17-23-24(18-30-19-26(23)37-25)31-22-11-9-21(10-12-22)20-7-5-4-6-8-20;23-20(24)18-10-16-17(11-21-12-19(16)25-18)22-15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;2*3-2(4,5)1(6)7/h4-12,17-19,31H,13-16H2,1-3H3;1-12,22H,(H,23,24);10H,4-7H2,1-3H3;2*(H,6,7)
• InChIKey: BXSHIBXODSNACK-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 253.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1275.36
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 160930071) is tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3c(Nc4ccc(-c5ccccc5)cc4)cncc3s2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.

What is the InChIKey of tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BXSHIBXODSNACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S.C20H14N2O2S.C9H18N2O2.2C2HF3O2/c1-29(2,3)36-28(35)33-15-13-32(14-16-33)27(34)25-17-23-24(18-30-19-26(23)37-25)31-22-11-9-21(10-12-22)20-7-5-4-6-8-20;23-20(24)18-10-16-17(11-21-12-19(16)25-18)22-15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;2*3-2(4,5)1(6)7/h4-12,17-19,31H,13-16H2,1-3H3;1-12,22H,(H,23,24);10H,4-7H2,1-3H3;2*(H,6,7).

What are the key properties of tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1275.36 g/mol, XLogP of 13.90, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160930071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).