6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one

C20H21NO3S — CID 9446259

IUPAC6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2c(CN3CCC[C@@H]3c3cccs3)cc(=O)oc2cc1O
InChIInChI=1S/C20H21NO3S/c1-2-13-9-15-14(10-20(23)24-18(15)11-17(13)22)12-21-7-3-5-16(21)19-6-4-8-25-19/h4,6,8-11,16,22H,2-3,5,7,12H2,1H3/t16-/m1/s1
InChIKeyUSPRPZRZKQTRHN-MRXNPFEDSA-N
MW355.46 g/mol
LogP4.46
Rot. Bonds4

About 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one

6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one (PubChem CID 9446259) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
PubChem CID9446259
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2c(CN3CCC[C@@H]3c3cccs3)cc(=O)oc2cc1O
InChIInChI=1S/C20H21NO3S/c1-2-13-9-15-14(10-20(23)24-18(15)11-17(13)22)12-21-7-3-5-16(21)19-6-4-8-25-19/h4,6,8-11,16,22H,2-3,5,7,12H2,1H3/t16-/m1/s1
InChIKeyUSPRPZRZKQTRHN-MRXNPFEDSA-N
XLogP4.46
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one
CID 42914452
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
CID 9446258
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
4-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 47810477
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 86977980
6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
CID 9264226
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 52528933
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one (CID 9446259) is 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one is CCc1cc2c(CN3CCC[C@@H]3c3cccs3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one?
The InChIKey is USPRPZRZKQTRHN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-2-13-9-15-14(10-20(23)24-18(15)11-17(13)22)12-21-7-3-5-16(21)19-6-4-8-25-19/h4,6,8-11,16,22H,2-3,5,7,12H2,1H3/t16-/m1/s1.
What are the key properties of 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one has a molecular weight of 355.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 9446259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).