4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one

C20H21NO3S — CID 55590902

IUPAC4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN(Cc3cccs3)C3CC3)cc(=O)oc2cc1O
InChIInChI=1S/C20H21NO3S/c1-2-13-8-17-14(9-20(23)24-19(17)10-18(13)22)11-21(15-5-6-15)12-16-4-3-7-25-16/h3-4,7-10,15,22H,2,5-6,11-12H2,1H3
InChIKeyRIFIBSQKNGDFCF-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.29
Rot. Bonds6

About 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one

4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 55590902) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID55590902
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN(Cc3cccs3)C3CC3)cc(=O)oc2cc1O
InChIInChI=1S/C20H21NO3S/c1-2-13-8-17-14(9-20(23)24-19(17)10-18(13)22)11-21(15-5-6-15)12-16-4-3-7-25-16/h3-4,7-10,15,22H,2,5-6,11-12H2,1H3
InChIKeyRIFIBSQKNGDFCF-UHFFFAOYSA-N
XLogP4.29
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.29
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

4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 154876801
6-ethyl-7-hydroxy-4-[(2-thiophen-2-ylethylamino)methyl]chromen-2-one
CID 9264226
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]chromen-2-one
CID 9446258
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
1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 62029716
N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 62411511
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80730218
6-ethyl-7-hydroxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]chromen-2-one
CID 9102509
(2R)-1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932763
4-[ethyl(thiophen-2-ylmethyl)amino]cyclohexan-1-one
CID 114762087
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one (CID 55590902) is 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CN(Cc3cccs3)C3CC3)cc(=O)oc2cc1O.
What is the InChIKey of 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is RIFIBSQKNGDFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-2-13-8-17-14(9-20(23)24-19(17)10-18(13)22)11-21(15-5-6-15)12-16-4-3-7-25-16/h3-4,7-10,15,22H,2,5-6,11-12H2,1H3.
What are the key properties of 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one?
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 355.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 55590902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).