tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate

C37H38F2N4O6S — CID 58207681

IUPACtert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5F)cc4F)c3s2)n1C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H38F2N4O6S/c1-37(2,3)49-36(46)43(14-15-47-5)22-25-21-41-35(42(25)4)33-20-30-34(50-33)32(12-13-40-30)48-31-11-10-23(17-29(31)39)16-26(44)19-27(45)18-24-8-6-7-9-28(24)38/h6-13,17,20-21H,14-16,18-19,22H2,1-5H3
InChIKeyHMPICFGVPCPXNF-UHFFFAOYSA-N
MW704.80 g/mol
LogP7.46
Rot. Bonds14

About tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 58207681) has the molecular formula C37H38F2N4O6S and a molecular weight of 704.80 g/mol. Its IUPAC name is tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate
PubChem CID58207681
Molecular FormulaC37H38F2N4O6S
Molecular Weight704.80 g/mol
Exact Mass704.25
IUPAC Nametert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5F)cc4F)c3s2)n1C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H38F2N4O6S/c1-37(2,3)49-36(46)43(14-15-47-5)22-25-21-41-35(42(25)4)33-20-30-34(50-33)32(12-13-40-30)48-31-11-10-23(17-29(31)39)16-26(44)19-27(45)18-24-8-6-7-9-28(24)38/h6-13,17,20-21H,14-16,18-19,22H2,1-5H3
InChIKeyHMPICFGVPCPXNF-UHFFFAOYSA-N
XLogP7.46
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide
CID 24901704
3-(3-fluoro-4-{[2-(1-methyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11713310
3-(4-{[2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy}-3-fluorophenyl)-1-(2-phenylacetyl)thiourea
CID 24901705
3-(4-{[2-(1-ethyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}-3-fluorophenyl)-1-(2-phenylacetyl)thiourea
CID 24901706
N1-(4-(2-(1-ethyl-1H-imidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-(2-methoxyphenyl)malonamide
CID 16040870
N1-(4-(2-(1-ethyl-1H-imidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-(2-(trifluoromethyl)phenyl)malonamide
CID 16043068
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamoyl)-2-phenylacetamide
CID 44565118
2,6-difluoro-N-[[5-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2-pyridinyl]carbamoyl]benzamide
CID 56661467
4-ethoxy-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 73291800
N-(4,6-dimethyl-2-pyridinyl)-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetamide
CID 11248778
2-(4-fluorophenyl)-N-[[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
CID 11962452
Benzeneacetamide, 4-fluoro-N-[[[3-fluoro-4-[[2-(1-methyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy]phenyl]amino]thioxomethyl]-
CID 11962453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate (CID 58207681) is tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5F)cc4F)c3s2)n1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is HMPICFGVPCPXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N4O6S/c1-37(2,3)49-36(46)43(14-15-47-5)22-25-21-41-35(42(25)4)33-20-30-34(50-33)32(12-13-40-30)48-31-11-10-23(17-29(31)39)16-26(44)19-27(45)18-24-8-6-7-9-28(24)38/h6-13,17,20-21H,14-16,18-19,22H2,1-5H3.
What are the key properties of tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 704.80 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[7-[2-fluoro-4-[5-(2-fluorophenyl)-2,4-dioxopentyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 58207681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).