2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol

C22H23NO5S — CID 143287431

IUPAC2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol
SMILESCO.COc1ccc(CC(=O)Nc2sc(-c3ccccc3)cc2C=O)cc1OC
InChIInChI=1S/C21H19NO4S.CH4O/c1-25-17-9-8-14(10-18(17)26-2)11-20(24)22-21-16(13-23)12-19(27-21)15-6-4-3-5-7-15;1-2/h3-10,12-13H,11H2,1-2H3,(H,22,24);2H,1H3
InChIKeyQSQYSBBJGCUNMK-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.03
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol

2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol (PubChem CID 143287431) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol
PubChem CID143287431
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol
SMILESCO.COc1ccc(CC(=O)Nc2sc(-c3ccccc3)cc2C=O)cc1OC
InChIInChI=1S/C21H19NO4S.CH4O/c1-25-17-9-8-14(10-18(17)26-2)11-20(24)22-21-16(13-23)12-19(27-21)15-6-4-3-5-7-15;1-2/h3-10,12-13H,11H2,1-2H3,(H,22,24);2H,1H3
InChIKeyQSQYSBBJGCUNMK-UHFFFAOYSA-N
XLogP4.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid
CID 167787064
2-[[2-(2-methoxyphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860628
2-(3,4-dimethoxyphenyl)-N-(6-phenyl-3-pyridinyl)acetamide
CID 110634746
2-(3,4-dimethoxyphenyl)-N-(2-methylphenyl)acetamide
CID 835508
2-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)acetamide
CID 2674953
2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxamide
CID 2091135
2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 4140165
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-4-phenylbenzamide
CID 108538456
N-(3-cyanothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 16911918
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol (CID 143287431) is 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol is CO.COc1ccc(CC(=O)Nc2sc(-c3ccccc3)cc2C=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol?
The InChIKey is QSQYSBBJGCUNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S.CH4O/c1-25-17-9-8-14(10-18(17)26-2)11-20(24)22-21-16(13-23)12-19(27-21)15-6-4-3-5-7-15;1-2/h3-10,12-13H,11H2,1-2H3,(H,22,24);2H,1H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol?
2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol has a molecular weight of 413.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(3-formyl-5-phenylthiophen-2-yl)acetamide;methanol is sourced from PubChem (CID 143287431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).