7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one

C19H19NO2S — CID 42914452

IUPAC7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCCC3c3cccs3)cc(=O)oc2c1
InChIInChI=1S/C19H19NO2S/c1-13-6-7-15-14(11-19(21)22-17(15)10-13)12-20-8-2-4-16(20)18-5-3-9-23-18/h3,5-7,9-11,16H,2,4,8,12H2,1H3
InChIKeyOEUBNDWFXOQMBG-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.50
Rot. Bonds3

About 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one

7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one (PubChem CID 42914452) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one
PubChem CID42914452
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one
SMILESCc1ccc2c(CN3CCCC3c3cccs3)cc(=O)oc2c1
InChIInChI=1S/C19H19NO2S/c1-13-6-7-15-14(11-19(21)22-17(15)10-13)12-20-8-2-4-16(20)18-5-3-9-23-18/h3,5-7,9-11,16H,2,4,8,12H2,1H3
InChIKeyOEUBNDWFXOQMBG-UHFFFAOYSA-N
XLogP4.50
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-7-hydroxy-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446257
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446259
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methylchromen-2-one
CID 111106970
7-methyl-4-[[3-(methylamino)piperidin-1-yl]methyl]chromen-2-one
CID 62547237
7-methyl-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 17399460
6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 52528933
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
9-methyl-2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9119024
ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 2468520
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one
CID 122137341

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one (CID 42914452) is 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one is Cc1ccc2c(CN3CCCC3c3cccs3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one?
The InChIKey is OEUBNDWFXOQMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-13-6-7-15-14(11-19(21)22-17(15)10-13)12-20-8-2-4-16(20)18-5-3-9-23-18/h3,5-7,9-11,16H,2,4,8,12H2,1H3.
What are the key properties of 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one?
7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one has a molecular weight of 325.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 42914452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).