4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one

C23H18O5S — CID 6540239

IUPAC4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4sccc4C(C)=O)c3)cc(=O)oc2c1
InChIInChI=1S/C23H18O5S/c1-13(24)17-7-8-29-23(17)15-6-4-5-14(9-15)18-12-21(25)28-20-11-16(26-2)10-19(27-3)22(18)20/h4-12H,1-3H3
InChIKeyJTIDHFMZOXWHJL-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.41
Rot. Bonds5

About 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one

4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one (PubChem CID 6540239) has the molecular formula C23H18O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
PubChem CID6540239
Molecular FormulaC23H18O5S
Molecular Weight406.46 g/mol
Exact Mass406.09
IUPAC Name4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4sccc4C(C)=O)c3)cc(=O)oc2c1
InChIInChI=1S/C23H18O5S/c1-13(24)17-7-8-29-23(17)15-6-4-5-14(9-15)18-12-21(25)28-20-11-16(26-2)10-19(27-3)22(18)20/h4-12H,1-3H3
InChIKeyJTIDHFMZOXWHJL-UHFFFAOYSA-N
XLogP5.41
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[5-(5-methyl-2-thienyl)-5-oxo-pentoxy]benzoate
CID 3007749
4-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
4-([(5,5-Dimethyl-5,6-dihydro-8-(2-thienyl)-naphthalen-2-yl)carbonyl]oxy]-benzoic acid
CID 9953061
4-[(E)-3-[4-methoxy-2-(3-morpholin-4-ylpropoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10196432
4-[(E)-3-[4-methoxy-2-(2-morpholin-4-ylethoxy)-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10239518
4-{3E-[2,4-Dimethoxy-5-(5-methyl-thiophen-2-yl)-phenyl]-acryloyl}-benzoic acid
CID 10309804
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
7-Methoxy-3-(thiophen-3-yl)coumarin
CID 21982105
[4-Benzo[b]thiophen-2-yl-5-methoxy-2-((E)-3-oxo-3-phenyl-propenyl)-phenoxy]-acetic acid
CID 44284944
4-Methyl-9-phenyl-8-(thiophene-2-carbonyl)furo[2,3-h]chromen-2-one
CID 44553009
8-Benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one
CID 45104201

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one?
The IUPAC name of 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one (CID 6540239) is 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one?
The canonical SMILES for 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one is COc1cc(OC)c2c(-c3cccc(-c4sccc4C(C)=O)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one?
The InChIKey is JTIDHFMZOXWHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S/c1-13(24)17-7-8-29-23(17)15-6-4-5-14(9-15)18-12-21(25)28-20-11-16(26-2)10-19(27-3)22(18)20/h4-12H,1-3H3.
What are the key properties of 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one?
4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one has a molecular weight of 406.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 6540239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).