2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one

C22H19NOS — CID 20543154

IUPAC2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one
SMILESCCC(=S)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1
InChIInChI=1S/C22H19NOS/c1-3-17(25)18-13(2)23-21-15-11-7-8-12-16(15)22(24)20(21)19(18)14-9-5-4-6-10-14/h4-12,19,23H,3H2,1-2H3
InChIKeySNHGMBBUNXKGPD-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.03
Rot. Bonds3

About 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one

2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one (PubChem CID 20543154) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one
PubChem CID20543154
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one
SMILESCCC(=S)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1
InChIInChI=1S/C22H19NOS/c1-3-17(25)18-13(2)23-21-15-11-7-8-12-16(15)22(24)20(21)19(18)14-9-5-4-6-10-14/h4-12,19,23H,3H2,1-2H3
InChIKeySNHGMBBUNXKGPD-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one?
The IUPAC name of 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one (CID 20543154) is 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one.
What is the SMILES notation for 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one?
The canonical SMILES for 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one is CCC(=S)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1.
What is the InChIKey of 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one?
The InChIKey is SNHGMBBUNXKGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c1-3-17(25)18-13(2)23-21-15-11-7-8-12-16(15)22(24)20(21)19(18)14-9-5-4-6-10-14/h4-12,19,23H,3H2,1-2H3.
What are the key properties of 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one?
2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one has a molecular weight of 345.47 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-3-propanethioyl-1,4-dihydroindeno[1,2-b]pyridin-5-one is sourced from PubChem (CID 20543154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).