2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide

C21H14ClN3O2S — CID 3663140

IUPAC2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(N)=O)NC2=C(C(=O)c3ccccc32)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN3O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21(28-10-16(24)26)25-19-13-3-1-2-4-14(13)20(27)18(17)19/h1-8,17,25H,10H2,(H2,24,26)
InChIKeyRMWBOUWJYGYBIR-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.59
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide

2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide (PubChem CID 3663140) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide
PubChem CID3663140
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(N)=O)NC2=C(C(=O)c3ccccc32)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN3O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21(28-10-16(24)26)25-19-13-3-1-2-4-14(13)20(27)18(17)19/h1-8,17,25H,10H2,(H2,24,26)
InChIKeyRMWBOUWJYGYBIR-UHFFFAOYSA-N
XLogP3.59
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide (CID 3663140) is 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide is N#CC1=C(SCC(N)=O)NC2=C(C(=O)c3ccccc32)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide?
The InChIKey is RMWBOUWJYGYBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21(28-10-16(24)26)25-19-13-3-1-2-4-14(13)20(27)18(17)19/h1-8,17,25H,10H2,(H2,24,26).
What are the key properties of 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide?
2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide has a molecular weight of 407.88 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3663140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).