7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one

C24H23NO2S — CID 9052092

IUPAC7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
SMILESCCc1ccc2c(CN[C@H](c3ccc(C)cc3)c3cccs3)cc(=O)oc2c1
InChIInChI=1S/C24H23NO2S/c1-3-17-8-11-20-19(14-23(26)27-21(20)13-17)15-25-24(22-5-4-12-28-22)18-9-6-16(2)7-10-18/h4-14,24-25H,3,15H2,1-2H3/t24-/m1/s1
InChIKeyYCLUZUMJFLEOIT-XMMPIXPASA-N
MW389.52 g/mol
LogP5.60
Rot. Bonds6

About 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one

7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one (PubChem CID 9052092) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
PubChem CID9052092
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
SMILESCCc1ccc2c(CN[C@H](c3ccc(C)cc3)c3cccs3)cc(=O)oc2c1
InChIInChI=1S/C24H23NO2S/c1-3-17-8-11-20-19(14-23(26)27-21(20)13-17)15-25-24(22-5-4-12-28-22)18-9-6-16(2)7-10-18/h4-14,24-25H,3,15H2,1-2H3/t24-/m1/s1
InChIKeyYCLUZUMJFLEOIT-XMMPIXPASA-N
XLogP5.60
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one
CID 9052201
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367
4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one
CID 9256104
4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
CID 94454335
4-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-7-methylchromen-2-one
CID 71887630
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9256103
N-[(4-methylphenyl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 43224410
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
7-ethyl-4-[[[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]methyl]chromen-2-one
CID 9266024
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one
CID 8992297
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one (CID 9052092) is 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one is CCc1ccc2c(CN[C@H](c3ccc(C)cc3)c3cccs3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one?
The InChIKey is YCLUZUMJFLEOIT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23NO2S/c1-3-17-8-11-20-19(14-23(26)27-21(20)13-17)15-25-24(22-5-4-12-28-22)18-9-6-16(2)7-10-18/h4-14,24-25H,3,15H2,1-2H3/t24-/m1/s1.
What are the key properties of 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one?
7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one has a molecular weight of 389.52 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 9052092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).