ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C20H17NO3S — CID 2880680

IUPACethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccs1
InChIInChI=1S/C20H17NO3S/c1-3-24-20(23)15-11(2)21-18-12-7-4-5-8-13(12)19(22)17(18)16(15)14-9-6-10-25-14/h4-10,16,21H,3H2,1-2H3
InChIKeyNVHALUAPJQSMDJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.88
Rot. Bonds3

About ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 2880680) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID2880680
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Nameethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccs1
InChIInChI=1S/C20H17NO3S/c1-3-24-20(23)15-11(2)21-18-12-7-4-5-8-13(12)19(22)17(18)16(15)14-9-6-10-25-14/h4-10,16,21H,3H2,1-2H3
InChIKeyNVHALUAPJQSMDJ-UHFFFAOYSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5153329
ethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1044286
ethyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880959
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
ethyl 2-methyl-5-oxo-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 4048011
ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 40902087
ethyl 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3143461
ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate
CID 86279216
ethyl (5R)-7-methyl-2,4-dioxo-5-thiophen-2-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1230172
diethyl (4S,6R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51887321
ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 142625518
ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1283999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 2880680) is ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccs1.
What is the InChIKey of ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is NVHALUAPJQSMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-3-24-20(23)15-11(2)21-18-12-7-4-5-8-13(12)19(22)17(18)16(15)14-9-6-10-25-14/h4-10,16,21H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2880680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).