tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate

C32H39FN4O4S — CID 58207699

IUPACtert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H39FN4O4S/c1-8-13-37(31(39)41-32(4,5)6)19-22-18-35-30(36(22)7)28-17-25-29(42-28)27(11-12-34-25)40-26-10-9-21(16-24(26)33)15-23(38)14-20(2)3/h9-12,16-18,20H,8,13-15,19H2,1-7H3
InChIKeyHEEHNXUOEJCPHH-UHFFFAOYSA-N
MW594.75 g/mol
LogP7.93
Rot. Bonds11

About tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate

tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate (PubChem CID 58207699) has the molecular formula C32H39FN4O4S and a molecular weight of 594.75 g/mol. Its IUPAC name is tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate
PubChem CID58207699
Molecular FormulaC32H39FN4O4S
Molecular Weight594.75 g/mol
Exact Mass594.27
IUPAC Nametert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H39FN4O4S/c1-8-13-37(31(39)41-32(4,5)6)19-22-18-35-30(36(22)7)28-17-25-29(42-28)27(11-12-34-25)40-26-10-9-21(16-24(26)33)15-23(38)14-20(2)3/h9-12,16-18,20H,8,13-15,19H2,1-7H3
InChIKeyHEEHNXUOEJCPHH-UHFFFAOYSA-N
XLogP7.93
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
1-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 16041065
N1-(4-(2-(1-ethyl-1H-imidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-methyl-N3-phenylmalonamide
CID 16041066
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
N1-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-methyl-N3-phenylmalonamide
CID 44565165
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44565221
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrrole-3-carboxamide
CID 122186958
2,6-difluoro-N-[[5-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2-pyridinyl]carbamoyl]benzamide
CID 56661467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate (CID 58207699) is tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate is CCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate?
The InChIKey is HEEHNXUOEJCPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O4S/c1-8-13-37(31(39)41-32(4,5)6)19-22-18-35-30(36(22)7)28-17-25-29(42-28)27(11-12-34-25)40-26-10-9-21(16-24(26)33)15-23(38)14-20(2)3/h9-12,16-18,20H,8,13-15,19H2,1-7H3.
What are the key properties of tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate?
tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate has a molecular weight of 594.75 g/mol, XLogP of 7.93, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 58207699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).