7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one

C23H21NO4S — CID 8536228

IUPAC7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1CCc1cccs1
InChIInChI=1S/C23H21NO4S/c1-15-12-20(16(2)24(15)10-9-19-4-3-11-29-19)21(25)14-27-18-7-5-17-6-8-23(26)28-22(17)13-18/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyLWNBXBUFTDWWPF-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.78
Rot. Bonds7

About 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one

7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 8536228) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
PubChem CID8536228
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1CCc1cccs1
InChIInChI=1S/C23H21NO4S/c1-15-12-20(16(2)24(15)10-9-19-4-3-11-29-19)21(25)14-27-18-7-5-17-6-8-23(26)28-22(17)13-18/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyLWNBXBUFTDWWPF-UHFFFAOYSA-N
XLogP4.78
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.78
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

7-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7290758
2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 24607236
7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7996007
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42967196
2-(2-oxochromen-7-yl)oxy-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 33122488
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
CID 78903928
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide
CID 55501090
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7545418

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (CID 8536228) is 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1CCc1cccs1.
What is the InChIKey of 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is LWNBXBUFTDWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-15-12-20(16(2)24(15)10-9-19-4-3-11-29-19)21(25)14-27-18-7-5-17-6-8-23(26)28-22(17)13-18/h3-8,11-13H,9-10,14H2,1-2H3.
What are the key properties of 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 407.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 8536228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).