N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide

C42H42F2N2O6S — CID 58207652

IUPACN-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
SMILESCCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)cc1)C(C)=O
InChIInChI=1S/C42H42F2N2O6S/c1-3-19-50-21-22-51-20-18-46(28(2)47)27-30-4-9-32(10-5-30)38-26-35-41(53-38)37(14-17-45-35)52-36-13-8-31(23-34(36)44)25-40(49)42(15-16-42)39(48)24-29-6-11-33(43)12-7-29/h4-14,17,23,26H,3,15-16,18-22,24-25,27H2,1-2H3
InChIKeyHLVKKDBVQRUHKZ-UHFFFAOYSA-N
MW740.87 g/mol
LogP8.53
Rot. Bonds19

About N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide

N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide (PubChem CID 58207652) has the molecular formula C42H42F2N2O6S and a molecular weight of 740.87 g/mol. Its IUPAC name is N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide.

Molecular Properties

Compound NameN-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
PubChem CID58207652
Molecular FormulaC42H42F2N2O6S
Molecular Weight740.87 g/mol
Exact Mass740.27
IUPAC NameN-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
SMILESCCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)cc1)C(C)=O
InChIInChI=1S/C42H42F2N2O6S/c1-3-19-50-21-22-51-20-18-46(28(2)47)27-30-4-9-32(10-5-30)38-26-35-41(53-38)37(14-17-45-35)52-36-13-8-31(23-34(36)44)25-40(49)42(15-16-42)39(48)24-29-6-11-33(43)12-7-29/h4-14,17,23,26H,3,15-16,18-22,24-25,27H2,1-2H3
InChIKeyHLVKKDBVQRUHKZ-UHFFFAOYSA-N
XLogP8.53
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide with MolForge

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Related Compounds

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4-ethoxy-N-[3-fluoro-4-[2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 172468927
N1-(3-Fluoro-4-(2-(4-(pyrrolidin-1-ylmethyl)phenyl)-thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-(2-methoxyphenyl)malonamide
CID 16041232
N-[4-[2-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-methyl-N'-phenylpropanediamide
CID 16041605
2-[[4-[7-[4-[(3-Anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl-trimethylazanium
CID 16041607
N1-(4-(2-(3-((Dimethylamino)methyl)phenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-(2-methoxyphenyl)malonamide
CID 16042361
N-[3-fluoro-4-[2-[3-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-fluorophenyl)propanediamide
CID 16042536
1-N'-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 16043066
N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 16718407
N-[[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 16718451
N-[[3-fluoro-4-[2-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 16718453
N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 16718454

Frequently Asked Questions

What is the IUPAC name of N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The IUPAC name of N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide (CID 58207652) is N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide.
What is the SMILES notation for N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The canonical SMILES for N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide is CCCOCCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)cc1)C(C)=O.
What is the InChIKey of N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The InChIKey is HLVKKDBVQRUHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N2O6S/c1-3-19-50-21-22-51-20-18-46(28(2)47)27-30-4-9-32(10-5-30)38-26-35-41(53-38)37(14-17-45-35)52-36-13-8-31(23-34(36)44)25-40(49)42(15-16-42)39(48)24-29-6-11-33(43)12-7-29/h4-14,17,23,26H,3,15-16,18-22,24-25,27H2,1-2H3.
What are the key properties of N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide has a molecular weight of 740.87 g/mol, XLogP of 8.53, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[7-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]acetamide is sourced from PubChem (CID 58207652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).