N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid

C21H20ClNO3S — CID 142192441

IUPACN-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid
SMILESCC(=O)N(Cc1cccc(Cl)c1)c1cc(-c2ccccc2)sc1C.O=CO
InChIInChI=1S/C20H18ClNOS.CH2O2/c1-14-19(12-20(24-14)17-8-4-3-5-9-17)22(15(2)23)13-16-7-6-10-18(21)11-16;2-1-3/h3-12H,13H2,1-2H3;1H,(H,2,3)
InChIKeyOAZUQCRBSMKSQG-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.63
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid

N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid (PubChem CID 142192441) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid
PubChem CID142192441
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC NameN-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid
SMILESCC(=O)N(Cc1cccc(Cl)c1)c1cc(-c2ccccc2)sc1C.O=CO
InChIInChI=1S/C20H18ClNOS.CH2O2/c1-14-19(12-20(24-14)17-8-4-3-5-9-17)22(15(2)23)13-16-7-6-10-18(21)11-16;2-1-3/h3-12H,13H2,1-2H3;1H,(H,2,3)
InChIKeyOAZUQCRBSMKSQG-UHFFFAOYSA-N
XLogP5.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide
CID 142192442
[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799598
N-[(4-chlorophenyl)methyl]-N,2-dimethyl-5-phenylthiophen-3-amine
CID 142192555
2-(N-acetyl-3-chloroanilino)-N-benzyl-N-phenylacetamide
CID 113171437
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-prop-2-enylpentanamide
CID 123927746
N-benzyl-N-(2,3-dimethylphenyl)acetamide
CID 71247731
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
N-(2-amino-2-oxoethyl)-N-[(3-chlorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 144888029
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800429
2-chloro-N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)acetamide
CID 39443934
N-(1,3-benzothiazol-2-yl)-2-[(3-chlorophenyl)methyl-methylamino]-N-ethylacetamide
CID 26604586

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid (CID 142192441) is N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid is CC(=O)N(Cc1cccc(Cl)c1)c1cc(-c2ccccc2)sc1C.O=CO.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid?
The InChIKey is OAZUQCRBSMKSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNOS.CH2O2/c1-14-19(12-20(24-14)17-8-4-3-5-9-17)22(15(2)23)13-16-7-6-10-18(21)11-16;2-1-3/h3-12H,13H2,1-2H3;1H,(H,2,3).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid?
N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid has a molecular weight of 401.92 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid is sourced from PubChem (CID 142192441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).