methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C16H14ClFN2O4S — CID 1130970

IUPACmethyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCl)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C16H14ClFN2O4S/c1-8-12(16(23)24-2)15(20-11(21)7-17)25-13(8)14(22)19-10-5-3-9(18)4-6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyZYWSSQWKFXMVIJ-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 1130970) has the molecular formula C16H14ClFN2O4S and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID1130970
Molecular FormulaC16H14ClFN2O4S
Molecular Weight384.82 g/mol
Exact Mass384.03
IUPAC Namemethyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCl)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C16H14ClFN2O4S/c1-8-12(16(23)24-2)15(20-11(21)7-17)25-13(8)14(22)19-10-5-3-9(18)4-6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyZYWSSQWKFXMVIJ-UHFFFAOYSA-N
XLogP3.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-fluorophenyl)carbamoyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1130899
methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1071103
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131038
methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19579270
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131174
methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 2970386
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 17064254
methyl 2-(furan-2-carbonylamino)-4-methyl-5-[(4-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 1130970) is methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCl)sc(C(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is ZYWSSQWKFXMVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O4S/c1-8-12(16(23)24-2)15(20-11(21)7-17)25-13(8)14(22)19-10-5-3-9(18)4-6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1130970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).