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

C32H28F2N4O2S2 — CID 16718450

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)cc1
InChIInChI=1S/C32H28F2N4O2S2/c1-2-14-35-19-21-3-7-22(8-4-21)29-18-26-31(42-29)28(13-15-36-26)40-27-12-11-24(17-25(27)34)37-32(41)38-30(39)16-20-5-9-23(33)10-6-20/h3-13,15,17-18,35H,2,14,16,19H2,1H3,(H2,37,38,39,41)
InChIKeyCWFCUQHETSGUMG-UHFFFAOYSA-N
MW602.73 g/mol
LogP7.59
Rot. Bonds10

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

2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (PubChem CID 16718450) has the molecular formula C32H28F2N4O2S2 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
PubChem CID16718450
Molecular FormulaC32H28F2N4O2S2
Molecular Weight602.73 g/mol
Exact Mass602.16
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)cc1
InChIInChI=1S/C32H28F2N4O2S2/c1-2-14-35-19-21-3-7-22(8-4-21)29-18-26-31(42-29)28(13-15-36-26)40-27-12-11-24(17-25(27)34)37-32(41)38-30(39)16-20-5-9-23(33)10-6-20/h3-13,15,17-18,35H,2,14,16,19H2,1H3,(H2,37,38,39,41)
InChIKeyCWFCUQHETSGUMG-UHFFFAOYSA-N
XLogP7.59
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (CID 16718450) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?
The InChIKey is CWFCUQHETSGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O2S2/c1-2-14-35-19-21-3-7-22(8-4-21)29-18-26-31(42-29)28(13-15-36-26)40-27-12-11-24(17-25(27)34)37-32(41)38-30(39)16-20-5-9-23(33)10-6-20/h3-13,15,17-18,35H,2,14,16,19H2,1H3,(H2,37,38,39,41).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?
2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide has a molecular weight of 602.73 g/mol, XLogP of 7.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[2-[4-(propylaminomethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 16718450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).