[1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H23NO4S — CID 164620878

IUPAC[1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3ccc(C)cc3)cc2-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C25H23NO4S/c1-16-5-7-19(8-6-16)26-13-20(17-9-10-31-15-17)21(14-26)24(27)18-11-22(28-2)25(30-4)23(12-18)29-3/h5-15H,1-4H3
InChIKeyIPVNWYTUTMCVEH-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.77
Rot. Bonds7

About [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 164620878) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID164620878
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name[1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3ccc(C)cc3)cc2-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C25H23NO4S/c1-16-5-7-19(8-6-16)26-13-20(17-9-10-31-15-17)21(14-26)24(27)18-11-22(28-2)25(30-4)23(12-18)29-3/h5-15H,1-4H3
InChIKeyIPVNWYTUTMCVEH-UHFFFAOYSA-N
XLogP5.77
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 164620878) is [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cn(-c3ccc(C)cc3)cc2-c2ccsc2)cc(OC)c1OC.
What is the InChIKey of [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is IPVNWYTUTMCVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-16-5-7-19(8-6-16)26-13-20(17-9-10-31-15-17)21(14-26)24(27)18-11-22(28-2)25(30-4)23(12-18)29-3/h5-15H,1-4H3.
What are the key properties of [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 433.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-4-thiophen-3-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 164620878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).