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

C32H27F3N4O3S2 — CID 16718453

IUPACN-[[3-fluoro-4-[2-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c(F)c1
InChIInChI=1S/C32H27F3N4O3S2/c1-41-13-12-36-18-20-4-8-23(24(34)14-20)29-17-26-31(44-29)28(10-11-37-26)42-27-9-7-22(16-25(27)35)38-32(43)39-30(40)15-19-2-5-21(33)6-3-19/h2-11,14,16-17,36H,12-13,15,18H2,1H3,(H2,38,39,40,43)
InChIKeyQLYCYEQLSGZUSQ-UHFFFAOYSA-N
MW636.72 g/mol
LogP6.96
Rot. Bonds11

About 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

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 (PubChem CID 16718453) has the molecular formula C32H27F3N4O3S2 and a molecular weight of 636.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID16718453
Molecular FormulaC32H27F3N4O3S2
Molecular Weight636.72 g/mol
Exact Mass636.15
IUPAC NameN-[[3-fluoro-4-[2-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c(F)c1
InChIInChI=1S/C32H27F3N4O3S2/c1-41-13-12-36-18-20-4-8-23(24(34)14-20)29-17-26-31(44-29)28(10-11-37-26)42-27-9-7-22(16-25(27)35)38-32(43)39-30(40)15-19-2-5-21(33)6-3-19/h2-11,14,16-17,36H,12-13,15,18H2,1H3,(H2,38,39,40,43)
InChIKeyQLYCYEQLSGZUSQ-UHFFFAOYSA-N
XLogP6.96
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is QLYCYEQLSGZUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O3S2/c1-41-13-12-36-18-20-4-8-23(24(34)14-20)29-17-26-31(44-29)28(10-11-37-26)42-27-9-7-22(16-25(27)35)38-32(43)39-30(40)15-19-2-5-21(33)6-3-19/h2-11,14,16-17,36H,12-13,15,18H2,1H3,(H2,38,39,40,43).
What are the key properties of 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?
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 has a molecular weight of 636.72 g/mol, XLogP of 6.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16718453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).