6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one

C23H21NO2S — CID 9051367

IUPAC6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@@H](c3ccccc3)c3cccs3)c2cc1C
InChIInChI=1S/C23H21NO2S/c1-15-11-19-18(13-22(25)26-20(19)12-16(15)2)14-24-23(21-9-6-10-27-21)17-7-4-3-5-8-17/h3-13,23-24H,14H2,1-2H3/t23-/m0/s1
InChIKeyINIBNRPJSGBWKO-QHCPKHFHSA-N
MW375.49 g/mol
LogP5.35
Rot. Bonds5

About 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one

6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one (PubChem CID 9051367) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
PubChem CID9051367
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@@H](c3ccccc3)c3cccs3)c2cc1C
InChIInChI=1S/C23H21NO2S/c1-15-11-19-18(13-22(25)26-20(19)12-16(15)2)14-24-23(21-9-6-10-27-21)17-7-4-3-5-8-17/h3-13,23-24H,14H2,1-2H3/t23-/m0/s1
InChIKeyINIBNRPJSGBWKO-QHCPKHFHSA-N
XLogP5.35
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.35
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

7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
CID 9052092
1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one
CID 9052201
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one
CID 95129155
6,7-dimethyl-4-[[[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9265997
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134835
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
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
N-[(5-iodofuran-2-yl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 43786376
N-[(4-methylphenyl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 43224410

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one (CID 9051367) is 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN[C@@H](c3ccccc3)c3cccs3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one?
The InChIKey is INIBNRPJSGBWKO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-15-11-19-18(13-22(25)26-20(19)12-16(15)2)14-24-23(21-9-6-10-27-21)17-7-4-3-5-8-17/h3-13,23-24H,14H2,1-2H3/t23-/m0/s1.
What are the key properties of 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one?
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one has a molecular weight of 375.49 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 9051367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).