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

C33H31FN4O5S — CID 25267074

IUPACN-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5OC)cc4F)c3s2)cc1
InChIInChI=1S/C33H31FN4O5S/c1-41-16-15-35-20-21-7-9-22(10-8-21)30-18-26-33(44-30)29(13-14-36-26)43-27-12-11-23(17-24(27)34)37-31(39)19-32(40)38-25-5-3-4-6-28(25)42-2/h3-14,17-18,35H,15-16,19-20H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyBVWYUYJAHINXAB-UHFFFAOYSA-N
MW614.70 g/mol
LogP6.61
Rot. Bonds13

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

N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide (PubChem CID 25267074) has the molecular formula C33H31FN4O5S and a molecular weight of 614.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide
PubChem CID25267074
Molecular FormulaC33H31FN4O5S
Molecular Weight614.70 g/mol
Exact Mass614.20
IUPAC NameN-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5OC)cc4F)c3s2)cc1
InChIInChI=1S/C33H31FN4O5S/c1-41-16-15-35-20-21-7-9-22(10-8-21)30-18-26-33(44-30)29(13-14-36-26)43-27-12-11-23(17-24(27)34)37-31(39)19-32(40)38-25-5-3-4-6-28(25)42-2/h3-14,17-18,35H,15-16,19-20H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyBVWYUYJAHINXAB-UHFFFAOYSA-N
XLogP6.61
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 56.61
H-Bond Donors ≤ 53
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-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide with MolForge

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Related Compounds

CID 25212148
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CID 16040698
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CID 16717966
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CID 25268137
CID 25268137
CID 44564667
CID 44564667
CID 44564668
CID 44564668
CID 45488043
CID 45488043
CID 71493897
CID 71493897
CID 86290931
CID 86290931
CID 89994896
CID 89994896
CID 139511480
CID 139511480

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?
The IUPAC name of N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide (CID 25267074) is N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide.
What is the SMILES notation for N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?
The canonical SMILES for N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5OC)cc4F)c3s2)cc1.
What is the InChIKey of N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?
The InChIKey is BVWYUYJAHINXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O5S/c1-41-16-15-35-20-21-7-9-22(10-8-21)30-18-26-33(44-30)29(13-14-36-26)43-27-12-11-23(17-24(27)34)37-31(39)19-32(40)38-25-5-3-4-6-28(25)42-2/h3-14,17-18,35H,15-16,19-20H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?
N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide has a molecular weight of 614.70 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide is sourced from PubChem (CID 25267074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).