ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate

C19H21ClN2O4S — CID 17061595

IUPACethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCl)sc(C(=O)NC(C)c2ccccc2)c1C
InChIInChI=1S/C19H21ClN2O4S/c1-4-26-19(25)15-11(2)16(27-18(15)22-14(23)10-20)17(24)21-12(3)13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBYYCKLOEFHWAOQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.90
Rot. Bonds7

About ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate (PubChem CID 17061595) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
PubChem CID17061595
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCl)sc(C(=O)NC(C)c2ccccc2)c1C
InChIInChI=1S/C19H21ClN2O4S/c1-4-26-19(25)15-11(2)16(27-18(15)22-14(23)10-20)17(24)21-12(3)13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyBYYCKLOEFHWAOQ-UHFFFAOYSA-N
XLogP3.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.90
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

ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853
ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062596
ethyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061616
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17063749
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17062152
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate (CID 17061595) is ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCl)sc(C(=O)NC(C)c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is BYYCKLOEFHWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-26-19(25)15-11(2)16(27-18(15)22-14(23)10-20)17(24)21-12(3)13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 408.91 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 17061595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).