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

C27H19FN4O2S2 — CID 24901710

IUPACN-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccnc4)sc23)c(F)c1
InChIInChI=1S/C27H19FN4O2S2/c28-20-14-19(31-27(35)32-25(33)13-17-5-2-1-3-6-17)8-9-22(20)34-23-10-12-30-21-15-24(36-26(21)23)18-7-4-11-29-16-18/h1-12,14-16H,13H2,(H2,31,32,33,35)
InChIKeyOBFSYIGNFLQCLK-UHFFFAOYSA-N
MW514.61 g/mol
LogP6.35
Rot. Bonds6

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

N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901710) has the molecular formula C27H19FN4O2S2 and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID24901710
Molecular FormulaC27H19FN4O2S2
Molecular Weight514.61 g/mol
Exact Mass514.09
IUPAC NameN-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccnc4)sc23)c(F)c1
InChIInChI=1S/C27H19FN4O2S2/c28-20-14-19(31-27(35)32-25(33)13-17-5-2-1-3-6-17)8-9-22(20)34-23-10-12-30-21-15-24(36-26(21)23)18-7-4-11-29-16-18/h1-12,14-16H,13H2,(H2,31,32,33,35)
InChIKeyOBFSYIGNFLQCLK-UHFFFAOYSA-N
XLogP6.35
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901710) is N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccnc4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is OBFSYIGNFLQCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O2S2/c28-20-14-19(31-27(35)32-25(33)13-17-5-2-1-3-6-17)8-9-22(20)34-23-10-12-30-21-15-24(36-26(21)23)18-7-4-11-29-16-18/h1-12,14-16H,13H2,(H2,31,32,33,35).
What are the key properties of N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 514.61 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-pyridin-3-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).