benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate

C30H27FN4O4S — CID 25270924

About benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate

benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate (PubChem CID 25270924) has the molecular formula C30H27FN4O4S and a molecular weight of 558.64 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate
• PubChem CID: 25270924
• Molecular Formula: C30H27FN4O4S
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.17
• IUPAC Name: benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)OCc5ccccc5)cc4F)c3s2)nc1
• InChI: InChI=1S/C30H27FN4O4S/c1-37-14-13-32-17-21-7-9-24(34-18-21)28-16-25-29(40-28)27(11-12-33-25)39-26-10-8-22(15-23(26)31)35-30(36)38-19-20-5-3-2-4-6-20/h2-12,15-16,18,32H,13-14,17,19H2,1H3,(H,35,36)
• InChIKey: CWWGCYXQVWTHDQ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate?

The IUPAC name of benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate (CID 25270924) is benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate.

What is the SMILES notation for benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate?

The canonical SMILES for benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)OCc5ccccc5)cc4F)c3s2)nc1.

What is the InChIKey of benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate?

The InChIKey is CWWGCYXQVWTHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c1-37-14-13-32-17-21-7-9-24(34-18-21)28-16-25-29(40-28)27(11-12-33-25)39-26-10-8-22(15-23(26)31)35-30(36)38-19-20-5-3-2-4-6-20/h2-12,15-16,18,32H,13-14,17,19H2,1H3,(H,35,36).

What are the key properties of benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate?

benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamate is sourced from PubChem (CID 25270924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).