ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C13H18ClNO3S — CID 3762369

IUPACethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CCl
InChIInChI=1S/C13H18ClNO3S/c1-4-18-13(17)11-9(5-8(2)3)7-19-12(11)15-10(16)6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyJODIIXWJOSLNFW-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 3762369) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID3762369
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CCl
InChIInChI=1S/C13H18ClNO3S/c1-4-18-13(17)11-9(5-8(2)3)7-19-12(11)15-10(16)6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyJODIIXWJOSLNFW-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3761339
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
Ethyl 4-cyclopropyl-2-acetamidothiophene-3-carboxylate
CID 704424
2-[(2-Methyl-1-oxopropyl)amino]-4-(2-methylpropyl)-3-thiophenecarboxylic acid
CID 805261
4-Isobutyl-2-isobutyrylamino-thiophene-3-carboxylic acid ethyl ester
CID 916359
Ethyl 2-[(chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 913305
Ethyl 2-formamido-4-(2-methylpropyl)thiophene-3-carboxylate
CID 759953
Ethyl 2-(acetylamino)-4-isobutyl-3-thiophenecarboxylate
CID 786596
Ethyl 5-ethyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 2799310
2-Thiopheneacetic acid, 4-carboxy-5-(2-chloroacetamido)-3-methyl-, diethyl ester
CID 838322
Methyl 2-(2-chloroacetamido)-4,5-dimethylthiophene-3-carboxylate
CID 2068114
Ethyl 2-(2-chloroacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2384450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 3762369) is ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)CCl.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is JODIIXWJOSLNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-4-18-13(17)11-9(5-8(2)3)7-19-12(11)15-10(16)6-14/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 303.81 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 3762369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).