N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide

C24H24FN3O3S — CID 126589664

IUPACN-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide
SMILESC/C=C\N=C(\c1cc2nccc(Oc3ccc(NC(=O)CC(C)=O)cc3F)c2s1)C(C)C
InChIInChI=1S/C24H24FN3O3S/c1-5-9-27-23(14(2)3)21-13-18-24(32-21)20(8-10-26-18)31-19-7-6-16(12-17(19)25)28-22(30)11-15(4)29/h5-10,12-14H,11H2,1-4H3,(H,28,30)/b9-5-,27-23+
InChIKeyQBEQZHKWPPOYQP-PJNHFKCNSA-N
MW453.54 g/mol
LogP6.12
Rot. Bonds8

About N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide

N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide (PubChem CID 126589664) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide
PubChem CID126589664
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC NameN-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide
SMILESC/C=C\N=C(\c1cc2nccc(Oc3ccc(NC(=O)CC(C)=O)cc3F)c2s1)C(C)C
InChIInChI=1S/C24H24FN3O3S/c1-5-9-27-23(14(2)3)21-13-18-24(32-21)20(8-10-26-18)31-19-7-6-16(12-17(19)25)28-22(30)11-15(4)29/h5-10,12-14H,11H2,1-4H3,(H,28,30)/b9-5-,27-23+
InChIKeyQBEQZHKWPPOYQP-PJNHFKCNSA-N
XLogP6.12
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
CID 126590262
methanethioamide;methyl 7-[4-[[(3Z)-3-ethenylhexa-3,5-dienoyl]amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carboxylate
CID 143171705
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
N-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
1-[3-fluoro-4-[2-[(E)-1-[[2-[hydroxy(pyrrolidin-1-yl)methyl]-3-methylbutylidene]amino]prop-1-enyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propan-2-ylurea
CID 123875294
1-cyclopropyl-3-[3-fluoro-4-(2-methylthieno[3,2-b]pyridin-7-yl)oxyphenyl]urea
CID 71286419
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
1-cyclopropyl-3-[4-[2-(4-ethylpiperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58474495
N-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propanamide
CID 126590416
7-(2-fluoro-4-nitrosophenoxy)-N-[2-(methylamino)ethyl]thieno[3,2-b]pyridine-2-carboxamide
CID 89033137

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide?
The IUPAC name of N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide (CID 126589664) is N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide.
What is the SMILES notation for N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide?
The canonical SMILES for N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide is C/C=C\N=C(\c1cc2nccc(Oc3ccc(NC(=O)CC(C)=O)cc3F)c2s1)C(C)C.
What is the InChIKey of N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide?
The InChIKey is QBEQZHKWPPOYQP-PJNHFKCNSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-5-9-27-23(14(2)3)21-13-18-24(32-21)20(8-10-26-18)31-19-7-6-16(12-17(19)25)28-22(30)11-15(4)29/h5-10,12-14H,11H2,1-4H3,(H,28,30)/b9-5-,27-23+.
What are the key properties of N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide?
N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide has a molecular weight of 453.54 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-[C-propan-2-yl-N-[(Z)-prop-1-enyl]carbonimidoyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanamide is sourced from PubChem (CID 126589664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).