N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide

C32H29FN3O3PS — CID 143652930

IUPACN-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide
SMILESCCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccc(P)cc5)cc4F)c3s2)cc1
InChIInChI=1S/C32H29FN3O3PS/c1-3-4-20-5-7-21(8-6-20)29-18-26-32(41-29)28(15-16-34-26)39-27-14-9-22(17-25(27)33)35-30(37)19-31(38)36(2)23-10-12-24(40)13-11-23/h5-18H,3-4,19,40H2,1-2H3,(H,35,37)
InChIKeyVVVGCCFIQXOMHP-UHFFFAOYSA-N
MW585.64 g/mol
LogP7.34
Rot. Bonds9

About N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide

N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide (PubChem CID 143652930) has the molecular formula C32H29FN3O3PS and a molecular weight of 585.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide
PubChem CID143652930
Molecular FormulaC32H29FN3O3PS
Molecular Weight585.64 g/mol
Exact Mass585.17
IUPAC NameN-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide
SMILESCCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccc(P)cc5)cc4F)c3s2)cc1
InChIInChI=1S/C32H29FN3O3PS/c1-3-4-20-5-7-21(8-6-20)29-18-26-32(41-29)28(15-16-34-26)39-27-14-9-22(17-25(27)33)35-30(37)19-31(38)36(2)23-10-12-24(40)13-11-23/h5-18H,3-4,19,40H2,1-2H3,(H,35,37)
InChIKeyVVVGCCFIQXOMHP-UHFFFAOYSA-N
XLogP7.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide
CID 123817965
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
CID 126590262
N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 58790333
1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea
CID 143455237
N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263
N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
CID 67443227
2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 87542297
4-[[4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
CID 59457681
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-[3-fluoro-4-[[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-1-benzothiophen-7-yl]oxy]phenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide
CID 129281297
1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 67442602
1-N'-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 24983250

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide?
The IUPAC name of N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide (CID 143652930) is N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide?
The canonical SMILES for N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide is CCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccc(P)cc5)cc4F)c3s2)cc1.
What is the InChIKey of N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide?
The InChIKey is VVVGCCFIQXOMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN3O3PS/c1-3-4-20-5-7-21(8-6-20)29-18-26-32(41-29)28(15-16-34-26)39-27-14-9-22(17-25(27)33)35-30(37)19-31(38)36(2)23-10-12-24(40)13-11-23/h5-18H,3-4,19,40H2,1-2H3,(H,35,37).
What are the key properties of N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide?
N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide has a molecular weight of 585.64 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(4-propylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-(4-phosphanylphenyl)propanediamide is sourced from PubChem (CID 143652930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).