2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate

C26H30FN5O4S — CID 140541186

IUPAC2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate
SMILESCOCCOC(=O)N(CCn1cc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)cn1)C(C)(C)C
InChIInChI=1S/C26H30FN5O4S/c1-26(2,3)32(25(33)35-12-11-34-4)10-9-31-16-17(15-30-31)23-14-20-24(37-23)22(7-8-29-20)36-21-6-5-18(28)13-19(21)27/h5-8,13-16H,9-12,28H2,1-4H3
InChIKeyXXZKGOUFYHNSIP-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.56
Rot. Bonds9

About 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate

2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate (PubChem CID 140541186) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate
PubChem CID140541186
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate
SMILESCOCCOC(=O)N(CCn1cc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)cn1)C(C)(C)C
InChIInChI=1S/C26H30FN5O4S/c1-26(2,3)32(25(33)35-12-11-34-4)10-9-31-16-17(15-30-31)23-14-20-24(37-23)22(7-8-29-20)36-21-6-5-18(28)13-19(21)27/h5-8,13-16H,9-12,28H2,1-4H3
InChIKeyXXZKGOUFYHNSIP-UHFFFAOYSA-N
XLogP5.56
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 59457747
2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid
CID 68693816
tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate
CID 67441185
methyl 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methylimidazole-4-carboxylate
CID 59424445
tert-butyl N-[[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate
CID 58207719
3-fluoro-4-[2-(1-methylindol-5-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline
CID 141490421
2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate
CID 167263499
3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyaniline
CID 67348260
3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline
CID 59424431
7-(4-amino-2-fluorophenoxy)-N,N',N'-trimethylthieno[3,2-b]pyridine-2-carbohydrazide
CID 58790202
1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
CID 158248298
7-(4-amino-2-fluorophenoxy)-N-methoxythieno[3,2-b]pyridine-2-sulfonamide
CID 89360799

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate?
The IUPAC name of 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate (CID 140541186) is 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate.
What is the SMILES notation for 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate?
The canonical SMILES for 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate is COCCOC(=O)N(CCn1cc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)cn1)C(C)(C)C.
What is the InChIKey of 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate?
The InChIKey is XXZKGOUFYHNSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-26(2,3)32(25(33)35-12-11-34-4)10-9-31-16-17(15-30-31)23-14-20-24(37-23)22(7-8-29-20)36-21-6-5-18(28)13-19(21)27/h5-8,13-16H,9-12,28H2,1-4H3.
What are the key properties of 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate?
2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate has a molecular weight of 527.62 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate is sourced from PubChem (CID 140541186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).