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

C20H22NO3S+ — CID 9446258

IUPAC6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCCc1cc2c(C[NH+]3CCC[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/p+1/t16-/m1/s1
InChIKeyUSPRPZRZKQTRHN-MRXNPFEDSA-O
MW356.47 g/mol
LogP3.04
Rot. Bonds4

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

6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one (PubChem CID 9446258) has the molecular formula C20H22NO3S+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
PubChem CID9446258
Molecular FormulaC20H22NO3S+
Molecular Weight356.47 g/mol
Exact Mass356.13
IUPAC Name6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
SMILESCCc1cc2c(C[NH+]3CCC[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/p+1/t16-/m1/s1
InChIKeyUSPRPZRZKQTRHN-MRXNPFEDSA-O
XLogP3.04
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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
6-ethyl-7-hydroxy-4-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]chromen-2-one
CID 9000442
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 55590902
6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
CID 9264226
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7198627
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 9264316
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one (CID 9446258) is 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one is CCc1cc2c(C[NH+]3CCC[C@@H]3c3cccs3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one?
The InChIKey is USPRPZRZKQTRHN-MRXNPFEDSA-O. 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/p+1/t16-/m1/s1.
What are the key properties of 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one has a molecular weight of 356.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 9446258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).