3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one

C21H17NO3S — CID 102442490

IUPAC3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(Cc2cccs2)c1C
InChIInChI=1S/C21H17NO3S/c1-13-17(14(2)23)11-19(22(13)12-16-7-5-9-26-16)18-10-15-6-3-4-8-20(15)25-21(18)24/h3-11H,12H2,1-2H3
InChIKeyPQAKNGQJSHOMBB-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.88
Rot. Bonds4

About 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one

3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one (PubChem CID 102442490) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one
PubChem CID102442490
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(Cc2cccs2)c1C
InChIInChI=1S/C21H17NO3S/c1-13-17(14(2)23)11-19(22(13)12-16-7-5-9-26-16)18-10-15-6-3-4-8-20(15)25-21(18)24/h3-11H,12H2,1-2H3
InChIKeyPQAKNGQJSHOMBB-UHFFFAOYSA-N
XLogP4.88
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2409986
3-[2-Methyl-5-(2-phenylmethoxy-5-thiophen-3-ylphenyl)pyrrol-1-yl]benzoic acid
CID 44413120
7-[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2610835
3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one
CID 171933679
3-[4-Acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one
CID 102442485
3-(4-Acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one
CID 102442486
3-[4-Acetyl-5-methyl-1-(3-methylphenyl)pyrrol-2-yl]chromen-2-one
CID 102442487
3-(4-Acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one
CID 102442491
3-(4-Acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one
CID 102442492
5-(Coumarin-3-yl)-4-(thien-3-yl)thiazole
CID 129860162
7-Diethylamino-3-(2-(thiophen-2-yl)thiazol4-yl)coumarin
CID 156024735
5-(4-(7-(Diethylamino)-2-oxo-2h-chromen3-yl)thiazol-2-yl)-thiophene-2-carbaldehyde
CID 156024767

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one?
The IUPAC name of 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one (CID 102442490) is 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one?
The canonical SMILES for 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one is CC(=O)c1cc(-c2cc3ccccc3oc2=O)n(Cc2cccs2)c1C.
What is the InChIKey of 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one?
The InChIKey is PQAKNGQJSHOMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-13-17(14(2)23)11-19(22(13)12-16-7-5-9-26-16)18-10-15-6-3-4-8-20(15)25-21(18)24/h3-11H,12H2,1-2H3.
What are the key properties of 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one?
3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one has a molecular weight of 363.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one is sourced from PubChem (CID 102442490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).