propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

C22H22FNO4S — CID 2168944

IUPACpropan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC(C)C)c(C)o1
InChIInChI=1S/C22H22FNO4S/c1-11(2)27-22(26)19-18(15-6-8-16(23)9-7-15)14(5)29-21(19)24-20(25)17-10-12(3)28-13(17)4/h6-11H,1-5H3,(H,24,25)
InChIKeyLIQXTKLSQGHCGV-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.89
Rot. Bonds5

About propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 2168944) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID2168944
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Namepropan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC(C)C)c(C)o1
InChIInChI=1S/C22H22FNO4S/c1-11(2)27-22(26)19-18(15-6-8-16(23)9-7-15)14(5)29-21(19)24-20(25)17-10-12(3)28-13(17)4/h6-11H,1-5H3,(H,24,25)
InChIKeyLIQXTKLSQGHCGV-UHFFFAOYSA-N
XLogP5.89
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(aminocarbonyl)-3-methyl-5-[(2-methyl-3-furoyl)amino]thiophene-2-carboxylate
CID 903585
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 742170
Methyl 5-ethyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1246443
Ethyl 2-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2465521
Isopropyl 2-{[3-(2-furyl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 897188
N-[3-(aminocarbonyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-methyl-3-furamide
CID 2862590
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-2-methylfuran-3-carboxamide
CID 868846
N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylfuran-3-carboxamide
CID 2933560
(E)-ethyl 2-(3-(furan-2-yl)acrylamido)-4,5-dimethylthiophene-3-carboxylate
CID 722201
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 727619
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide
CID 868903
Ethyl 4,5-dimethyl-2-{[3-(5-methyl-2-furyl)acryloyl]amino}-3-thiophenecarboxylate
CID 874835

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 2168944) is propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC(C)C)c(C)o1.
What is the InChIKey of propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is LIQXTKLSQGHCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-11(2)27-22(26)19-18(15-6-8-16(23)9-7-15)14(5)29-21(19)24-20(25)17-10-12(3)28-13(17)4/h6-11H,1-5H3,(H,24,25).
What are the key properties of propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2168944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).