N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C32H28F2N4O3S2 — CID 16718454

IUPACN-[[3-fluoro-4-[2-[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)cc1
InChIInChI=1S/C32H28F2N4O3S2/c1-40-15-14-35-19-21-2-6-22(7-3-21)29-18-26-31(43-29)28(12-13-36-26)41-27-11-10-24(17-25(27)34)37-32(42)38-30(39)16-20-4-8-23(33)9-5-20/h2-13,17-18,35H,14-16,19H2,1H3,(H2,37,38,39,42)
InChIKeyQMPCTTYTHMXZAX-UHFFFAOYSA-N
MW618.73 g/mol
LogP6.83
Rot. Bonds11

About N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 16718454) has the molecular formula C32H28F2N4O3S2 and a molecular weight of 618.73 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[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-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID16718454
Molecular FormulaC32H28F2N4O3S2
Molecular Weight618.73 g/mol
Exact Mass618.16
IUPAC NameN-[[3-fluoro-4-[2-[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)cc1
InChIInChI=1S/C32H28F2N4O3S2/c1-40-15-14-35-19-21-2-6-22(7-3-21)29-18-26-31(43-29)28(12-13-36-26)41-27-11-10-24(17-25(27)34)37-32(42)38-30(39)16-20-4-8-23(33)9-5-20/h2-13,17-18,35H,14-16,19H2,1H3,(H2,37,38,39,42)
InChIKeyQMPCTTYTHMXZAX-UHFFFAOYSA-N
XLogP6.83
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.83
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'}

Analyze N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide with MolForge

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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]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 16718454) is N-[[3-fluoro-4-[2-[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-[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-[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)cc1.
What is the InChIKey of N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is QMPCTTYTHMXZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O3S2/c1-40-15-14-35-19-21-2-6-22(7-3-21)29-18-26-31(43-29)28(12-13-36-26)41-27-11-10-24(17-25(27)34)37-32(42)38-30(39)16-20-4-8-23(33)9-5-20/h2-13,17-18,35H,14-16,19H2,1H3,(H2,37,38,39,42).
What are the key properties of N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[3-fluoro-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 618.73 g/mol, XLogP of 6.83, 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-[4-[(2-methoxyethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16718454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).