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

C23H18FN3O2S3 — CID 24901700

IUPACN-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCSc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C23H18FN3O2S3/c1-31-21-13-17-22(32-21)19(9-10-25-17)29-18-8-7-15(12-16(18)24)26-23(30)27-20(28)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,26,27,28,30)
InChIKeyDYBYBSJVJPDSSC-UHFFFAOYSA-N
MW483.62 g/mol
LogP6.01
Rot. Bonds6

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

N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901700) has the molecular formula C23H18FN3O2S3 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID24901700
Molecular FormulaC23H18FN3O2S3
Molecular Weight483.62 g/mol
Exact Mass483.05
IUPAC NameN-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCSc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C23H18FN3O2S3/c1-31-21-13-17-22(32-21)19(9-10-25-17)29-18-8-7-15(12-16(18)24)26-23(30)27-20(28)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,26,27,28,30)
InChIKeyDYBYBSJVJPDSSC-UHFFFAOYSA-N
XLogP6.01
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.01
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-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901700) is N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is CSc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is DYBYBSJVJPDSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S3/c1-31-21-13-17-22(32-21)19(9-10-25-17)29-18-8-7-15(12-16(18)24)26-23(30)27-20(28)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H2,26,27,28,30).
What are the key properties of N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-(2-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 483.62 g/mol, XLogP of 6.01, 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-methylsulfanylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).