2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde

C22H16O3S — CID 6540218

IUPAC2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1sccc1C=O
InChIInChI=1S/C22H16O3S/c1-13-10-18-21(14(2)20(13)22-16(12-23)8-9-26-22)17(11-19(24)25-18)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyVKUXYPNFVOVBCM-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.62
Rot. Bonds3

About 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde

2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde (PubChem CID 6540218) has the molecular formula C22H16O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde
PubChem CID6540218
Molecular FormulaC22H16O3S
Molecular Weight360.43 g/mol
Exact Mass360.08
IUPAC Name2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1sccc1C=O
InChIInChI=1S/C22H16O3S/c1-13-10-18-21(14(2)20(13)22-16(12-23)8-9-26-22)17(11-19(24)25-18)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyVKUXYPNFVOVBCM-UHFFFAOYSA-N
XLogP5.62
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acrylic acid derivative, 15
CID 23017746
4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
4-([(5,5-Dimethyl-5,6-dihydro-8-(2-thienyl)-naphthalen-2-yl)carbonyl]oxy]-benzoic acid
CID 9953061
5-Oxo-5-[3-(thiophen-3-ylmethoxy)-phenyl]-4-o-tolyl-pentanoic acid
CID 15304942
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
3-(4-((R)-3-(4-ethyl-2-(thiophen-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439623
3-(4-((R)-3-(4-ethyl-2-(thiophen-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439624
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
3-(4-((4-(4-Ethylphenyl)thiophen-3-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 85471695
3-(4-[[3-(4-Ethylphenyl)-5-fluorothiophen-2-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 85472863
4-Isopropyl-3-methylphenyl 2-thiophenecarboxylate
CID 881438

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde?
The IUPAC name of 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde (CID 6540218) is 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde.
What is the SMILES notation for 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde?
The canonical SMILES for 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1sccc1C=O.
What is the InChIKey of 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde?
The InChIKey is VKUXYPNFVOVBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S/c1-13-10-18-21(14(2)20(13)22-16(12-23)8-9-26-22)17(11-19(24)25-18)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde?
2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde has a molecular weight of 360.43 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde is sourced from PubChem (CID 6540218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).