tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate

C31H32N4O4S — CID 68679171

About tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate (PubChem CID 68679171) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate
• PubChem CID: 68679171
• Molecular Formula: C31H32N4O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.21
• IUPAC Name: tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)C=Cc2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)C1
• InChI: InChI=1S/C31H32N4O4S/c1-31(2,3)39-30(37)35-16-15-22(18-35)34-26(36)14-11-21-17-33-29(32)27-25(19-40-28(21)27)20-9-12-24(13-10-20)38-23-7-5-4-6-8-23/h4-14,17,19,22H,15-16,18H2,1-3H3,(H2,32,33)(H,34,36)
• InChIKey: ABMFYXUUGDSKFV-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate (CID 68679171) is tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C=Cc2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)C1.

What is the InChIKey of tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate?

The InChIKey is ABMFYXUUGDSKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-31(2,3)39-30(37)35-16-15-22(18-35)34-26(36)14-11-21-17-33-29(32)27-25(19-40-28(21)27)20-9-12-24(13-10-20)38-23-7-5-4-6-8-23/h4-14,17,19,22H,15-16,18H2,1-3H3,(H2,32,33)(H,34,36).

What are the key properties of tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate?

tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68679171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).