2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid

C30H31FN4O7S — CID 141361908

About 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid

2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid (PubChem CID 141361908) has the molecular formula C30H31FN4O7S and a molecular weight of 610.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid
• PubChem CID: 141361908
• Molecular Formula: C30H31FN4O7S
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid
• SMILES: COCC(NCc1ccc(-c2cc3nccc(Oc4ccc(NC(C=O)C(=O)O)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H31FN4O7S/c1-30(2,3)42-29(39)23(16-40-4)34-14-17-5-7-20(33-13-17)26-12-21-27(43-26)25(9-10-32-21)41-24-8-6-18(11-19(24)31)35-22(15-36)28(37)38/h5-13,15,22-23,34-35H,14,16H2,1-4H3,(H,37,38)
• InChIKey: BJWOJVFMANLXFT-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 148.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid?

The IUPAC name of 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid (CID 141361908) is 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid.

What is the SMILES notation for 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid?

The canonical SMILES for 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid is COCC(NCc1ccc(-c2cc3nccc(Oc4ccc(NC(C=O)C(=O)O)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid?

The InChIKey is BJWOJVFMANLXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O7S/c1-30(2,3)42-29(39)23(16-40-4)34-14-17-5-7-20(33-13-17)26-12-21-27(43-26)25(9-10-32-21)41-24-8-6-18(11-19(24)31)35-22(15-36)28(37)38/h5-13,15,22-23,34-35H,14,16H2,1-4H3,(H,37,38).

What are the key properties of 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid?

2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid has a molecular weight of 610.66 g/mol, XLogP of 4.80, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-[5-[[[3-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoic acid is sourced from PubChem (CID 141361908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).