[4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H23NO4S — CID 171779555

IUPAC[4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccc(C)cc3)cn2-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C25H23NO4S/c1-16-5-7-17(8-6-16)19-11-21(26(14-19)20-9-10-31-15-20)24(27)18-12-22(28-2)25(30-4)23(13-18)29-3/h5-15H,1-4H3
InChIKeyFAOCPBZKDNUFGT-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.77
Rot. Bonds7

About [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 171779555) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID171779555
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name[4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccc(C)cc3)cn2-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C25H23NO4S/c1-16-5-7-17(8-6-16)19-11-21(26(14-19)20-9-10-31-15-20)24(27)18-12-22(28-2)25(30-4)23(13-18)29-3/h5-15H,1-4H3
InChIKeyFAOCPBZKDNUFGT-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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Related Compounds

(1,5-dimethylindol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 71028644
[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 171357621
(2-methylpyrazol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 114972609
S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
methane;[2-(4-methylphenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 160633416
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
[4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 171779578
(3-fluoro-5-methylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006913
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
3,4,5-trimethoxy-N'-[1-(4-methylphenyl)ethenyl]benzohydrazide
CID 2352026
3-chloro-4,5-dimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9475893
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 171779555) is [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(-c3ccc(C)cc3)cn2-c2ccsc2)cc(OC)c1OC.
What is the InChIKey of [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is FAOCPBZKDNUFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-16-5-7-17(8-6-16)19-11-21(26(14-19)20-9-10-31-15-20)24(27)18-12-22(28-2)25(30-4)23(13-18)29-3/h5-15H,1-4H3.
What are the key properties of [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-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 [4-(4-methylphenyl)-1-thiophen-3-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 171779555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).