1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one

C26H21NO2S — CID 9052201

IUPAC1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one
SMILESCc1ccc([C@H](NCc2cc(=O)oc3ccc4ccccc4c23)c2cccs2)cc1
InChIInChI=1S/C26H21NO2S/c1-17-8-10-19(11-9-17)26(23-7-4-14-30-23)27-16-20-15-24(28)29-22-13-12-18-5-2-3-6-21(18)25(20)22/h2-15,26-27H,16H2,1H3/t26-/m0/s1
InChIKeyUDFYRGQZESKHES-SANMLTNESA-N
MW411.53 g/mol
LogP6.20
Rot. Bonds5

About 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one

1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one (PubChem CID 9052201) has the molecular formula C26H21NO2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one
PubChem CID9052201
Molecular FormulaC26H21NO2S
Molecular Weight411.53 g/mol
Exact Mass411.13
IUPAC Name1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one
SMILESCc1ccc([C@H](NCc2cc(=O)oc3ccc4ccccc4c23)c2cccs2)cc1
InChIInChI=1S/C26H21NO2S/c1-17-8-10-19(11-9-17)26(23-7-4-14-30-23)27-16-20-15-24(28)29-22-13-12-18-5-2-3-6-21(18)25(20)22/h2-15,26-27H,16H2,1H3/t26-/m0/s1
InChIKeyUDFYRGQZESKHES-SANMLTNESA-N
XLogP6.20
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367
4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide
CID 10068277
1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
CID 9265711
1-[[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methyl]benzo[f]chromen-3-one
CID 84967087
N-[(4-methylphenyl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 43224410
1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
CID 7995735
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
1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9265729
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
2-[2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]ethyl]isoindole-1,3-dione
CID 8866970

Frequently Asked Questions

What is the IUPAC name of 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one (CID 9052201) is 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one is Cc1ccc([C@H](NCc2cc(=O)oc3ccc4ccccc4c23)c2cccs2)cc1.
What is the InChIKey of 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one?
The InChIKey is UDFYRGQZESKHES-SANMLTNESA-N. The full InChI is InChI=1S/C26H21NO2S/c1-17-8-10-19(11-9-17)26(23-7-4-14-30-23)27-16-20-15-24(28)29-22-13-12-18-5-2-3-6-21(18)25(20)22/h2-15,26-27H,16H2,1H3/t26-/m0/s1.
What are the key properties of 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one?
1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one has a molecular weight of 411.53 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 9052201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).