N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C24H16FN5O2S3 — CID 24901712

IUPACN-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nncs4)sc23)c(F)c1
InChIInChI=1S/C24H16FN5O2S3/c25-16-11-15(28-24(33)29-21(31)10-14-4-2-1-3-5-14)6-7-18(16)32-19-8-9-26-17-12-20(35-22(17)19)23-30-27-13-34-23/h1-9,11-13H,10H2,(H2,28,29,31,33)
InChIKeyJVYQBIGQNUDXIK-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.80
Rot. Bonds6

About N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901712) has the molecular formula C24H16FN5O2S3 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID24901712
Molecular FormulaC24H16FN5O2S3
Molecular Weight521.62 g/mol
Exact Mass521.05
IUPAC NameN-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nncs4)sc23)c(F)c1
InChIInChI=1S/C24H16FN5O2S3/c25-16-11-15(28-24(33)29-21(31)10-14-4-2-1-3-5-14)6-7-18(16)32-19-8-9-26-17-12-20(35-22(17)19)23-30-27-13-34-23/h1-9,11-13H,10H2,(H2,28,29,31,33)
InChIKeyJVYQBIGQNUDXIK-UHFFFAOYSA-N
XLogP5.80
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901712) is N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nncs4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is JVYQBIGQNUDXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O2S3/c25-16-11-15(28-24(33)29-21(31)10-14-4-2-1-3-5-14)6-7-18(16)32-19-8-9-26-17-12-20(35-22(17)19)23-30-27-13-34-23/h1-9,11-13H,10H2,(H2,28,29,31,33).
What are the key properties of N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 521.62 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(1,3,4-thiadiazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).