3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one

C23H15NO2S2 — CID 123810340

IUPAC3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccc(-c2ccc(C=Cc3cccs3)[nH]2)s1
InChIInChI=1S/C23H15NO2S2/c25-23-18(14-15-4-1-2-6-20(15)26-23)21-11-12-22(28-21)19-10-8-16(24-19)7-9-17-5-3-13-27-17/h1-14,24H
InChIKeySOGDWCHQGTXQSW-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.75
Rot. Bonds4

About 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one

3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one (PubChem CID 123810340) has the molecular formula C23H15NO2S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one
PubChem CID123810340
Molecular FormulaC23H15NO2S2
Molecular Weight401.51 g/mol
Exact Mass401.05
IUPAC Name3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccc(-c2ccc(C=Cc3cccs3)[nH]2)s1
InChIInChI=1S/C23H15NO2S2/c25-23-18(14-15-4-1-2-6-20(15)26-23)21-11-12-22(28-21)19-10-8-16(24-19)7-9-17-5-3-13-27-17/h1-14,24H
InChIKeySOGDWCHQGTXQSW-UHFFFAOYSA-N
XLogP6.75
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.75
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

5-[2-(5-methylfuran-2-yl)ethyl]-2-thiophen-2-yl-1H-indole
CID 9879628
3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one
CID 171933679
methyl 5-(2-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 12380962
3-[4-Acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one
CID 102442490
3-[4-(2,5-Dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one
CID 88552852
3-[5-[5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one
CID 90444276
2-[5-(2H-chromen-3-yl)thiophen-2-yl]-5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrrole
CID 121298540
1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate
CID 130392188
7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one
CID 142252690
1H-indol-2-yl 2-thiophen-3-ylacetate
CID 145799321
1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
CID 158472725
2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;ethane;methane;toluene
CID 160162881

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one?
The IUPAC name of 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one (CID 123810340) is 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1ccc(-c2ccc(C=Cc3cccs3)[nH]2)s1.
What is the InChIKey of 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one?
The InChIKey is SOGDWCHQGTXQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO2S2/c25-23-18(14-15-4-1-2-6-20(15)26-23)21-11-12-22(28-21)19-10-8-16(24-19)7-9-17-5-3-13-27-17/h1-14,24H.
What are the key properties of 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one?
3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one has a molecular weight of 401.51 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(2-thiophen-2-ylethenyl)-1H-pyrrol-2-yl]thiophen-2-yl]chromen-2-one is sourced from PubChem (CID 123810340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).