(3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid

C30H30FN3O4S — CID 67531131

About (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 67531131) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 67531131
• Molecular Formula: C30H30FN3O4S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.19
• IUPAC Name: (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid
• SMILES: Cc1cc(C(=O)c2c(N[C@H]3CCN(C(=O)O)C3C(C)(C)C)sc3c2ccc(=O)n3-c2ccccc2)ccc1F
• InChI: InChI=1S/C30H30FN3O4S/c1-17-16-18(10-12-21(17)31)25(36)24-20-11-13-23(35)34(19-8-6-5-7-9-19)28(20)39-27(24)32-22-14-15-33(29(37)38)26(22)30(2,3)4/h5-13,16,22,26,32H,14-15H2,1-4H3,(H,37,38)/t22-,26?/m0/s1
• InChIKey: SNFIOBJGIDQPAK-CHQVSRGASA-N
• XLogP: 6.31
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid (CID 67531131) is (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid is Cc1cc(C(=O)c2c(N[C@H]3CCN(C(=O)O)C3C(C)(C)C)sc3c2ccc(=O)n3-c2ccccc2)ccc1F.

What is the InChIKey of (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is SNFIOBJGIDQPAK-CHQVSRGASA-N. The full InChI is InChI=1S/C30H30FN3O4S/c1-17-16-18(10-12-21(17)31)25(36)24-20-11-13-23(35)34(19-8-6-5-7-9-19)28(20)39-27(24)32-22-14-15-33(29(37)38)26(22)30(2,3)4/h5-13,16,22,26,32H,14-15H2,1-4H3,(H,37,38)/t22-,26?/m0/s1.

What are the key properties of (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid?

(3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 547.65 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67531131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).