tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate

C30H30N4O5S — CID 67533085

About tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 67533085) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate
• PubChem CID: 67533085
• Molecular Formula: C30H30N4O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.19
• IUPAC Name: tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](NC(=O)Nc2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H30N4O5S/c1-30(2,3)39-29(38)33-17-16-20(18-33)31-28(37)32-26-24(25(36)19-10-6-4-7-11-19)22-14-15-23(35)34(27(22)40-26)21-12-8-5-9-13-21/h4-15,20H,16-18H2,1-3H3,(H2,31,32,37)/t20-/m0/s1
• InChIKey: AGHYUTXHIDCEGJ-FQEVSTJZSA-N
• XLogP: 5.41
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate (CID 67533085) is tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)Nc2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)C1.

What is the InChIKey of tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate?

The InChIKey is AGHYUTXHIDCEGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-30(2,3)39-29(38)33-17-16-20(18-33)31-28(37)32-26-24(25(36)19-10-6-4-7-11-19)22-14-15-23(35)34(27(22)40-26)21-12-8-5-9-13-21/h4-15,20H,16-18H2,1-3H3,(H2,31,32,37)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67533085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).