4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide

C22H18FN3O3S — CID 1131032

IUPAC4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide
SMILESCc1ccccc1OCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C#N
InChIInChI=1S/C22H18FN3O3S/c1-13-7-3-6-10-18(13)29-12-19(27)26-22-15(11-24)14(2)20(30-22)21(28)25-17-9-5-4-8-16(17)23/h3-10H,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyHSANDJDEPLYOJH-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.65
Rot. Bonds6

About 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide

4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide (PubChem CID 1131032) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide
PubChem CID1131032
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide
SMILESCc1ccccc1OCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C#N
InChIInChI=1S/C22H18FN3O3S/c1-13-7-3-6-10-18(13)29-12-19(27)26-22-15(11-24)14(2)20(30-22)21(28)25-17-9-5-4-8-16(17)23/h3-10H,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyHSANDJDEPLYOJH-UHFFFAOYSA-N
XLogP4.65
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 1335158
4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide
CID 1107403
4-cyano-N-(2-methoxyphenyl)-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxamide
CID 1107381
2-(2,3-dimethylphenoxy)-N-(2-fluorophenyl)acetamide
CID 720662
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
methyl 5-[(2,3-dichlorophenyl)carbamoyl]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 17061949
N-[(2-fluorophenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 833807
ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 55327356
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-2-(2-methylphenoxy)acetamide
CID 1420660
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-(2-methylphenoxy)acetamide
CID 7315835
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide (CID 1131032) is 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide is Cc1ccccc1OCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C#N.
What is the InChIKey of 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide?
The InChIKey is HSANDJDEPLYOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-13-7-3-6-10-18(13)29-12-19(27)26-22-15(11-24)14(2)20(30-22)21(28)25-17-9-5-4-8-16(17)23/h3-10H,12H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide?
4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 1131032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).