4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one

C20H23NO2S — CID 94454335

IUPAC4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN[C@H](c3cccs3)C(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C20H23NO2S/c1-13-7-8-15-14(11-18(22)23-16(15)10-13)12-21-19(20(2,3)4)17-6-5-9-24-17/h5-11,19,21H,12H2,1-4H3/t19-/m1/s1
InChIKeyMLZZNZCFNALKEC-LJQANCHMSA-N
MW341.48 g/mol
LogP5.04
Rot. Bonds4

About 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one

4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one (PubChem CID 94454335) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
PubChem CID94454335
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN[C@H](c3cccs3)C(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C20H23NO2S/c1-13-7-8-15-14(11-18(22)23-16(15)10-13)12-21-19(20(2,3)4)17-6-5-9-24-17/h5-11,19,21H,12H2,1-4H3/t19-/m1/s1
InChIKeyMLZZNZCFNALKEC-LJQANCHMSA-N
XLogP5.04
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.04
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

4-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-7-methylchromen-2-one
CID 71887630
7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
CID 9052092
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
CID 18086114
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
CID 79788878
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one
CID 9052201
4-[(1-adamantylamino)methyl]-7-methylchromen-2-one
CID 7536831
ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate
CID 52513265
4-[[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-7-ethylchromen-2-one
CID 9256104

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one (CID 94454335) is 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one is Cc1ccc2c(CN[C@H](c3cccs3)C(C)(C)C)cc(=O)oc2c1.
What is the InChIKey of 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one?
The InChIKey is MLZZNZCFNALKEC-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-13-7-8-15-14(11-18(22)23-16(15)10-13)12-21-19(20(2,3)4)17-6-5-9-24-17/h5-11,19,21H,12H2,1-4H3/t19-/m1/s1.
What are the key properties of 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one?
4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one has a molecular weight of 341.48 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 94454335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).