N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide

C26H18FN5O2S2 — CID 24901711

IUPACN-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ncccn4)sc23)c(F)c1
InChIInChI=1S/C26H18FN5O2S2/c27-18-14-17(31-26(35)32-23(33)13-16-5-2-1-3-6-16)7-8-20(18)34-21-9-12-28-19-15-22(36-24(19)21)25-29-10-4-11-30-25/h1-12,14-15H,13H2,(H2,31,32,33,35)
InChIKeyVQGHLFSTBDILLT-UHFFFAOYSA-N
MW515.60 g/mol
LogP5.74
Rot. Bonds6

About N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901711) has the molecular formula C26H18FN5O2S2 and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID24901711
Molecular FormulaC26H18FN5O2S2
Molecular Weight515.60 g/mol
Exact Mass515.09
IUPAC NameN-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ncccn4)sc23)c(F)c1
InChIInChI=1S/C26H18FN5O2S2/c27-18-14-17(31-26(35)32-23(33)13-16-5-2-1-3-6-16)7-8-20(18)34-21-9-12-28-19-15-22(36-24(19)21)25-29-10-4-11-30-25/h1-12,14-15H,13H2,(H2,31,32,33,35)
InChIKeyVQGHLFSTBDILLT-UHFFFAOYSA-N
XLogP5.74
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901711) is N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ncccn4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is VQGHLFSTBDILLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O2S2/c27-18-14-17(31-26(35)32-23(33)13-16-5-2-1-3-6-16)7-8-20(18)34-21-9-12-28-19-15-22(36-24(19)21)25-29-10-4-11-30-25/h1-12,14-15H,13H2,(H2,31,32,33,35).
What are the key properties of N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 515.60 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-pyrimidin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).